CYPSD - AF2vsCrystal

Reference

Cytochrome P450 HomepageNelson, DR (2009) The Cytochrome P450 Homepage. Human Genomics 4, 59-65.AlphafoldJohn Jumper, Richard Evans, Alexander Pritzel, et al. - Highly accurate protein structure prediction with AlphaFold. Nature, 1–11, doi: 10.1038/s41586-021-03819-2 (2021)ColabfoldMirdita M, Ovchinnikov S and Steinegger M. ColabFold - Making protein folding accessible to all. bioRxiv, doi: 10.1101/2021.08.15.456425 (2021)Localcolabfoldhttps://github.com/YoshitakaMo/localcolabfoldTM-score on-line for GDT-TS Scorehttps://zhanggroup.org/TM-score/Y. Zhang, J. Skolnick, Scoring function for automated assessment of protein structure template quality, Proteins, 57: 702-710 (2004). J. Xu, Y. Zhang, How significant is a protein structure similarity with TM-score=0.5? Bioinformatics, 26, 889-895 (2010).TM-align on-line (Version 20190822)https://zhanggroup.org/TM-score/Y. Zhang, J. Skolnick, TM-align: A protein structure alignment algorithm based on TM-score, Nucleic Acids Research, 33: 2302-2309 (2005)Local-Global Alignment (provided by Adam Zemla) for GDT-TS Scorehttp://linum.proteinmodel.org/AS2TS/LGA/lga.htmlZemla A., "LGA - a Method for Finding 3D Similarities in Protein Structures", Nucleic Acids Research, 2003, Vol. 31, No. 13, pp. 3370-3374.https://proteopedia.org/wiki/index.php/Calculating_GDT_TS

D. R. Nelson's

Bacteria_1

Bacteria_2

Bacteria_3

https://twitter.com/P450nelson/status/1501396401317883904

Method

Localcolabfold (model1_ptm, recycle=6 or CaRMSD < 0.4, centerd and rotated around proximal Cys)runner_P450align.py -f CYPs/CYPXXXA1.fasta -nm 5 -mr 6 -alirunner_P450align.py -f CYPs/CYPXXXA1.fasta -nm 5 -mr 6 -ali -upAlign crystal struvture at FXXXXXXCXGaligin_P450.py -i XXXX.pdb1 -al1 "residue No. F" -al2 "residue No. G" -al3 "residue No. C"Local-Global Alignment (provided by Adam Zemla) for GDT-TS Score-4 -o2 -gdc -lga_m -stral -d:4.0-3 -o2 -gdc -lga_m -stral -d:4.0 -al

runner_P450.py

align_P450.py

TM Score

101A1_m5 vs 2ZWU 0.9911101D1_m5 vs 4C9M 0.9931102A1_m5 vs 2IJ2 0.9857105A1_m3 vs 2ZBX 0.9734107A1_m5 vs 1Z8O 0.9404108A1_m3 vs 1CPT 0.9736113A1_m3 vs 2JJN 0.9532119A1_m4 vs 1IO7 0.9865120A1_m3 vs 2VE3 0.9777121A1_m5 vs 1N40 0.9887125A1_m2 vs 2X5W 0.9832126A1_m5 vs 5LI8 0.9483130A1_m2 vs 2WHF 0.9876134A1_m1 vs 3NC3 0.9580142A1_m2 vs 2XKR 0.9830144A1_m3 vs 5HDI 0.9002152A1_m3 vs 1IZO 0.9928154A1_m1 vs 1ODO 0.9785

Cα RMSD

101A1_m5 vs 2ZWU 0.70101D1_m5 vs 4C9M 0.61102A1_m5 vs 2IJ2 0.94105A1_m3 vs 2ZBX 0.90107A1_m5 vs 1Z8O 2.06108A1_m3 vs 1CPT 1.39113A1_m3 vs 2JJN 1.48119A1_m4 vs 1IO7 0.90120A1_m3 vs 2VE3 1.18121A1_m5 vs 1N40 0.86125A1_m2 vs 2X5W 1.13126A1_m5 vs 5LI8 1.97130A1_m2 vs 2WHF 0.86134A1_m1 vs 3NC3 1.80142A1_m2 vs 2XKR 0.98144A1_m3 vs 5HDI 1.02152A1_m3 vs 1IZO 0.63154A1_m1 vs 1ODO 0.88

GDT-TS Score LGA

101A1_m5 vs 2ZWU 97.593%101D1_m5 vs 4C9M 98.836%102A1_m5 vs 2IJ2 93.444%105A1_m3 vs 2ZBX 96.995%107A1_m5 vs 1Z8O 89.046%108A1_m3 vs 1CPT 96.588%113A1_m3 vs 2JJN 94.699%119A1_m4 vs 1IO7 97.603%120A1_m3 vs 2VE3 92.224%121A1_m5 vs 1N40 97.704%125A1_m2 vs 2X5W 97.346%126A1_m5 vs 5LI8 95.620%130A1_m2 vs 2WHF 95.620%134A1_m1 vs 3NC3 91.307%142A1_m2 vs 2XKR 94.620%144A1_m3 vs 5HDI 94.192%152A1_m3 vs 1IZO 97.871%154A1_m1 vs 1ODO 93.798%

Structures

CYPs A1 families Mutant CYP101 45+24 5 (D1) 49+4CYP102 45 - 33(1aa)CYP105 1 18 5CYP107… Under Construction

CYP101A

>CYP101A1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTTETIQSNA NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN 00500051 VPDLVWTRCN GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI 01000101 PTSMDPPEQR QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN 01500151 FTEDYAEPFP IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA 02000201 LYDYLIPIIE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG 02500251 LDTVVNFLSF SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR 03000301 ILTSDYEFHG VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT 03500351 FGHGSHLCLG QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV 04000401 QALPLVWDPA TTKAV

Alphafold2

101A1_m5.pdb

CYP101A1.fasta

Heme Docked

PDBj 1.3Å

2zwu

CYP101A1 (P450cam) WT

Alphafold2

101A1_m5.pdb

101A1_m2.pdb

101A1_m1.pdb

101A1_m3.pdb

101A1_m4.pdb

Alphafold2_ptm

101A1_m2p.pdb

101A1_m3p.pdb

101A1_m5p.pdb

101A1_m4p.pdb

101A1_m1p.pdb

PDB

100%1GEK 1.7Å_415aa1IWI 2.0Å2L8M NMR2Z97 1.8Å2ZAW 1.6Å2ZAX 1.6Å2ZWT 1.4Å2ZWU 1.3Å
+2aa at C-terminal1LWL 2.2Å_417aa1RF9 1.8Å
Histag at C-terminal2FE6 1.5Å_421aa3WRH 1.6Å3WRI 2.9Å3WRJ 1.9Å3WRK 2.6Å3WRL 1.7Å3WRM 2.0Å
-1Met1CP4 1.9Å_144aa3CP4 2.3Å4CP4 2.1Å5CP4 1.8Å2CPP 1.6Å3CPP 1.9Å4CPP 2.1Å5CPP 2.1Å6CPP 1.9Å7CPP 2.0Å8CPP 2.1Å1NOO 2.2Å1PHA 1.6Å1PHB 1.6Å1PHC 1.6Å1PHD 1.6Å1PHE 1.6Å1PHF 1.6Å1PHG 1.6Å1RE9 1.5Å1YRC 1.4Å1YRD 1.7Å2H7Q 1.5Å
-1Met +Histag at C1P2Y 2.3Å_420aa1P7R 2.9Å
-2aa2LQD NMR_413aa
-N terminus +Histag2FER 1.7Å_2FEU 1.7Å

Variant C334A2A1M 2.1Å1GJM 2.2Å1K2O 1.7Å1QMQ 1.6Å1T87 1.8Å1T88 1.9Å3L61 1.5Å3L62 1.7Å3L63 1.5Å3OIA 1.7Å3OL5 1.8Å3P6M 2.0Å3P6N 1.7Å3P6O 2.0Å3P6P 1.9Å3P6Q 2.0Å3P6R 2.1Å3P6S 2.0Å3P6T 1.9Å3P6U 1.7Å3P6V 2.0Å3P6W 2.1Å3P6X 1.7Å5IKI 1.5Å

Mutation1aa
1IWJ 2.0Å_R109K1IWK 2.0Å_R112K
2QBL 1.8Å_G248T2QBN 1.8Å_G248V2QBO 1.9Å
6WFL 1.6Å_D251E6CP4 1.9Å_D251N
2CP4 2.1Å_T252A2AIO 1.6Å1GEB 2.0Å_T252I
1AKD 1.8Å_E276Q1DZ4 1.6Å1DZ6 1.9Å1DZ8 1.9Å1DZ9 1.9Å1O76 1.8Å1UYU 2.0Å2M56 NMR
2ZUH 1.6Å_D297A2ZUI 1.5Å_D297N2ZUJ 1.6A_D297L
C334A_&5WK7 2.0Å_R186A2H7R 2.1Å_L244A2A1N 1.9Å_D251N6WE6 2.2Å_D251E2A1O 1.6Å_T252A4L49 2.1Å_L358A4L4D 2.1Å1T85 1.8Å_L358P1T86 1.9Å

2aaF87W/Y96F1C8J 2.1Å
C334AR365L/E366Q3FWG 2.6Å

3aaC357U/R365L/E366Q3FWI 2.4Å3FWJ 1.9Å
C334A_L358A/K178G/D182N4L4B 2.1Å4L4F 1.3Å
C334A_F87W/Y96F/V247L1J51 2.2Å1MPW 2.3Å2FRZ 2.1Å

4aaE276Q/C357U/R365L/E366Q3FWF 1.8Å
C334A_F87W/Y96F/L244A/V247L2GQX 2.1Å2GR6 2.3Å

5aaC334A_C58S/C85S/C136S/C285S/K344C/4JWS 2.2Å2JWU 2.2Å4JX1 2.1Å6NBL 2.2Å

6aaC334A_C48S/C58S/C85SC136S/S190C/C285S/4EK1 2.0Å
C334A_C48S/C58S/C85SC136S/S190C/C285S/4EK1 2.0Å
C334A_T1A/C48S/C58S/C85SC136S/C285S/4EK1 2.0Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=502ZWU rotated & Center using F351, C358, G360White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 405 405 4.0 405 0.70
GDT_TS LGA_S3 LGA_Q 97.593 99.081 50.714

TM-Align (model5 vs 2ZWU)Length of Chain_1: 415 residuesLength of Chain_2: 405 residues
Aligned length= 405, RMSD= 0.70, Seq_ID=n_identical/n_aligned= 1.000
TM-score= 0.96739 (if normalized by length of Chain_1)TM-score= 0.99110 (if normalized by length of Chain_2)

>CYP101As---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MSTEAIQSNA NLAPLPPHVP EHLVFDFDMY NPPNISEGVQ KAWATLQGPN 00500051 VPNIVWTRCN GGHWIATRGR LIREAFEDPA HFSSECPFIP REAGEAYDFI 01000101 PTSMDPPEQR QFRALASSVV GMPVVDKMEG HIRELACSLI DNIRLQGHCN 01500151 FTEDFAEPFP IRIFMLLAGL PDKDIPHLKY LSDQMTRPDG SMTFAEARDA 02000201 LYEYLMPIIA ERKLKPCTDA ISVIANGQVN GRPITSDEAK KMCGLLLVGG 02500251 LDTVVNFLSF CMEFLAKSPE HRKELIEHPE RIPAATEELL RRFSLVADGR 03000301 ILKSDLEFHG VLLKKGDQIL LPQLLSGLDE RENACPMHVD FGRQKVSHTT 03500351 FGHGSHLCLG QHLARREIVT TLREWLARIP DFAIAPGAQV RHQSGIVSGV 04000401 HALPLVWDPA TTKAV

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 2.1Å

6wpl

CYP101As (P450tcu) WT

Alphafold2

Alphafold2_ptm

PDB

100% (As)6WPL 2.1Å_WT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment

CYP101C

>CYP101C1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MIPAHVPADR VVDFDIFNPP GVEQDYFAAW KTLLDGPGLV WSTANGGHWI 00500051 AARGDVVREL WGDAERLSSQ CLAVTPGLGK VMQFIPLQQD GAEHKAFRTP 01000101 VMKGLASRFV VALEPKVQAV ARKLMESLRP RGSCDFVSDF AEILPLNIFL 01500151 TLIDVPLEDR PRLRQLGVQL TRPDGSMTVE QLKQAADDYL WPFIEKRMAQ 02000201 PGDDLFSRIL SEPVGGRPWT VDEARRMCRN LLFGGLDTVA AMIGMVALHL 02500251 ARHPEDQRLL RERPDLIPAA ADELMRRYPT VAVSRNAVAD VDADGVTIRK 03000301 GDLVYLPSVL HNLDPASFEA PEEVRFDRGL APIRHTTMGV GAHRCVGAGL 03500351 ARMEVIVFLR EWLGGMPEFA LAPDKAVTMK GGNVGACTAL PLVWRA

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 1.9Å

3oft

CYP101C1 WT

Alphafold2

Alphafold2_ptm

PDB

100% (C1)3OFT 1.9Å_396aa3OFU 2.8Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment

CYP101D

>CYP101D1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MNAQTSTATQ KHRVAPPPHV PGHLIREIDA YDLDGLEQGF HEAWKRVQQP 00500051 DTPPLVWTPF TGGHWIATRG TLIDEIYRSP ERFSSRVIWV PREAGEAYDM 01000101 VPTKLDPPEH TPYRKAIDKG LNLAEIRKLE DQIRTIAVEI IEGFADRGHC 01500151 EFGSEFSTVF PVRVFLALAG LPVEDATKLG LLANEMTRPS GNTPEEQGRS 02000201 LEAANKGFFE YVAPIIAARR GGSGTDLITR ILNVEIDGKP MPDDRALGLV 02500251 SLLLLGGLDT VVNFLGFMMI YLSRHPETVA EMRREPLKLQ RGVEELFRRF 03000301 AVVSDARYVV SDMEFHGTML KEGDLILLPT ALHGLDDRHH DDPMTVDLSR 03500351 RDVTHSTFAQ GPHRCAGMHL ARLEVTVMLQ EWLARIPEFR LKDRAVPIYH 04000401 SGIVAAVENI PLEWEPQRVS A

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 1.8Å

4c9m

CYP101D1 WT

Alphafold2

101D1_m5.pdb

101D1_m3.pdb

101D1_m1.pdb

101D1_m2.pdb

101D1_m4.pdb

Alphafold2_ptm

101D1_m5p.pdb

101D1_m4p.pdb

101D1_m2p.pdb

101D1_m3p.pdb

101A1_m1p.pdb

PDB

100%3LXH 2.2Å_421aa3LXI 2.2Å4C9K 2.2Å4C9L 1.8Å4C9M 1.8Å
Mutation4C9N 2.2Å_D259N6WGW 1.8Å_D259E4C9O 2.0Å4C9P 1.7Å_T260A

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=504C9M rotated & Center using F358, C365, G367White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 408 408 4.0 408 0.61
GDT_TS LGA_S3 LGA_Q 98.836 99.596 57.647

TM-Align (model5 vs 4c9m)Length of Chain_1: 421 residuesLength of Chain_2: 408 residues
Aligned length= 408, RMSD= 0.61, Seq_ID=n_identical/n_aligned= 1.000
TM-score= 0.96265 (if normalized by length of Chain_1)TM-score= 0.99314 (if normalized by length of Chain_2)

>CYP101D2---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 1.8Å

4c9m

CYP101D1 WT

Alphafold2

Alphafold2_ptm

PDB

100% (D2)3NV5 2.4Å_WT3NV6 2.2Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment

CYP101J

>CYP101J1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MEASVKGAAG QMTERPDNVP ADRVFDFDIY RDVPEGLDFH QSWREIMRQA 00500051 PHPLMWTPHN GGHWVALRSD LAETVMSDFE RFSNHTVLVP KETAGEAYRL 01000101 IPLSLDPPEH RPFRSLLNEN LGPKPLRPIE QVVTDLAVSL IEGFRPKGRC 01500151 NFTHEFAEQL PVRIFMRIVD LPVEDLPKLK HLADQYTRPD GSIPLDDVTK 02000201 QFREYLRPVI EARRIKPGED MISRMINGEV GGRPLTDIEA ENICIQVLVG 02500251 GLDTVVNMLG FTFSHLAKDH ALRRAIAADP SLIDDALLEF FRRFPVVSSA 03000301 REVLRDQEFE GVLLKAGDMV MAPTVVVAMD DARNEDPLEF RLGRKARQHS 03500351 TFGKGSHTCP GAHLARMEMK VVLREWFARI PEFRIEDDAP LRYSNGIVGS 04000401 VKPFVLEWPV

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 1.8Å

5kyo

CYP101J1 WT

Alphafold2

Alphafold2_ptm

PDB

100% (J1)5KYO 1.8Å_WT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment

CYP102

>CYP102A1 (P450BM3)---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTIKEMPQPK TFGELKNLPL LNTDKPVQAL MKIADELGEI FKFEAPGRVT 00500051 RYLSSQRLIK EACDESRFDK NLSQALKFVR DFAGDGLFTS WTHEKNWKKA 01000101 HNILLPSFSQ QAMKGYHAMM VDIAVQLVQK WERLNADEHI EVPEDMTRLT 01500151 LDTIGLCGFN YRFNSFYRDQ PHPFITSMVR ALDEAMNKLQ RANPDDPAYD 02000201 ENKRQFQEDI KVMNDLVDKI IADRKASGEQ SDDLLTHMLN GKDPETGEPL 02500251 DDENIRYQII TFLIAGHETT SGLLSFALYF LVKNPHVLQK AAEEAARVLV 03000301 DPVPSYKQVK QLKYVGMVLN EALRLWPTAP AFSLYAKEDT VLGGEYPLEK 03500351 GDELMVLIPQ LHRDKTIWGD DVEEFRPERF ENPSAIPQHA FKPFGNGQRA 04000401 CIGQQFALHE ATLVLGMMLK HFDFEDHTNY ELDIKETLTL KPEGFVVKAK 04500451 SKKIPLGGIP

Alphafold2

102A1_m5.pdb

CYP102A1.fasta

Heme Docked

PDBj 1.2Å

2ij2

CYP102A1 (P450BM3) WT

EMDB 6.7Å

21100

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100%4ZFA 2.8Å_468aa3WSP 1.8Å_456aa5B2V 2.3Å5B2W 1.7Å5B2Y 2.0Å5XA3 2.2Å5XHJ 2.0Å6JLV 1.2Å6JMH 1.5Å6JO1 2.1Å6JS8 1.4Å6JVC 1.8Å6K3Q 2.0Å6K58 1.4Å6K9S 1.6Å6L1A 1.8Å6L1B 1.8Å7CKN 1.6Å7CON 1.5Å7COO 1.5Å7CP8 1.7Å7CVR 1.8Å7CX6 1.7Å7CX8 1.7Å7CZI 1.6Å7D0T 1.7Å7D0U 1.7Å7D1F 1.5Å
-1Met1FAG 2.7Å_471aa2HPD 2.0Å2IJ2 1.2Å_470aa1BVY 2.0Å_458aa1BU7 1.7Å_455aa1BMH 2.0Å2J1M 1.7Å2J4S 2.1Å5ZIS 3.1Å5ZLH 3.4Å
N-ter + 2aa1JPZ 1.7Å_473aa1ZO9 1.7Å3BEN 1.7Å_470aa
N-ter Histag4KPA 2.0Å_470aa6JMW 1.9Å_494aa6JZS 1.7Å6K24 2.1Å_481aa
Mutation1aa
4KPB 1.9Å_R47E
3KX3 1.8Å_L86E
2UWH 2.8Å_A82F4KF0 1.5Å4KEW 1.9Å
2X7Y 2.1Å_F87A2X80 2.3Å7EGN 1.8Å
3KX5 1.7Å_F261E
2IJ4 2.4Å_A264K3EKF 2.1Å_A264Q3EKB 2.3Å_A264C1SMI 2.0Å_A264E1SMJ 2.8Å3EKD 2.3Å_A264M2IJ3 1.9Å_A264H
3FAH 2.3Å_T268A1YQO 1.9Å1YQP 1.8Å_T268Q
1ZO4 1.5Å_A328S1ZOA 1.7Å_A328V5B2U 1.7Å_A328F5B2X 1.9Å

3M4V 1.9Å_A330P
1P0X 2.0Å_F393Y1P0W 2.0Å_F393W1P0V 2.0Å_F393A1JME 2.0Å_F393H
3Hf2 2.2Å_I401P3KX4 2.0Å_I401E
3Hf2 1.9Å_Q403K
5JQ2 2.0Å_Q407C5JTD 1.5Å

2aaD251G/Q307H5DYP 2.4Å5DYZ 2.0Å
A82F/F87V6H1T 2.1Å4KF2 1.8Å6H1L 2.0Å6H1O 1.7Å6H1S 2.0Å6HN8 2.0Å4KEY 2.1Å4O4P 1.8Å
F87A/T235A4HGH 1.4Å4HGI 1.5Å4HGJ 1.9Å
F87A/T268A3DGI 2.0Å

3aaC62A/K97C/C156S3NPL 2.4Å
F87A/V281G/M354S5E7Y 2.0Å5E78 2.0Å
F87A/A184K/T235A4HGF 1.7Å
F87A/A184R/T235A4HGG 1.7Å

4aaI263A/T268A/A328G/T438V4DUA 2.0Å4DUB 1.7Å
R50C/F87L/T268S/T438L4DUC 1.9Å4DUF 1.8Å
T269V/L272W/L322I/A406S5JQV 2.3Å

5aaA191T/N239H/I259V/A276T/L353I5JQV 2.3Å
R47L/F81I/F87VL188Q/E267V4ZF6 2.8Å4ZF8 2.8Å4ZFB 2.8Å
L75T/Q189R/I263A/T268A/V286E4DTW 1.8Å4DTY 1.5Å4DTZ 1.6Å
R50C/F87L/T268S/L437Q/T438L4DUC 1.9Å4DUF 1.8Å

6aaR47W/Y51W/S72I/A82F/F86I/L181C5OG9 2.1Å
G265F/T269V/L272W/L322I/F405M/A406S5JQU 2.2Å

7aaR47L/F81I/F87V/E267V/G315D/E344K/I401P4RSN 2.7Å

8aaL75P/F82L/Q189RI263A/T268A/V286E/Y305H/I366V4DU2 1.9Å

10aaR47L/E64G/F81I/F87V/E143G/L188Q/Y198C/E267V/ H285Y/G415S6IAO 2.2Å5E9Z 2.2Å

11aaV78A/H138Y/T175I/V178I/A184V/H236Q/E252G/R255S/A290V/A295T/L353V3CBD 2.2Å
13aa4H24 2.5Å
14aa4H23 3.3Å
15aa6LY4 1.7Å
16aa4WG2 2.7Å
17aa5UCW 1.7Å
18aa3QI8 3.2Å

CYP102ss (P450DA)7F3H 2.5Å_WT
N190F/V356L/A486E7F3W 2.9Å
L16N6Q 2.5Å_WT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 450 450 4.0 450 0.94
GDT_TS LGA_S3 LGA_Q 93.444 97.183 43.280

TM-Score (model5 vs 2IJ2)Length of Chain_1: 460 residuesLength of Chain_2: 450 residues
Aligned length= 450, RMSD= 0.94, Seq_ID=n_identical/n_aligned= 1.000
TM-score= 0.96450 (if normalized by length of Chain_1)TM-score= 0.98568 (if normalized by length of Chain_2)

CYP105A

>CYP105A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTDTATTPQT TDAPAFPSNR SCPYQLPDGY AQLRDTPGPL HRVTLYDGRQ 00500051 AWVVTKHEAA RKLLGDPRLS SNRTDDNFPA TSPRFEAVRE SPQAFIGLDP 01000101 PEHGTRRRMT ISEFTVKRIK GMRPEVEEVV HGFLDEMLAA GPTADLVSQF 01500151 ALPVPSMVIC RLLGVPYADH EFFQDASKRL VQSTDAQSAL TARNDLAGYL 02000201 DGLITQFQTE PGAGLVGALV ADQLANGEID REELISTAML LLIAGHETTA 02500251 SMTSLSVITL LDHPEQYAAL RADRSLVPGA VEELLRYLAI ADIAGGRVAT 03000301 ADIEVEGHLI RAGEGVIVVN SIANRDGTVY EDPDALDIHR SARHHLAFGF 03500351 GVHQCLGQNL ARLELEVILN ALMDRVPTLR LAVPVEQLVL RPGTTIQGVN 04000401 ELPVTW

Alphafold2

105A1_m3.pdb

CYP105A1.fasta

Heme Docked

PDBj 1.5Å

2zbx

CYP105A1 WT
(H308Q from Nelson's)

Alphafold2

105A1_m3.pdb

105A1_m4.pdb

105A1_m3.pdb

105A1_m2.pdb

105A1_m5.pdb

Alphafold2_ptm

105A1_m3p.pdb

105A1_m2p.pdb

105A1_m4p.pdb

105A1_m5p.pdb

105A1_m1p.pdb

PDB

H308Q2ZBX 1.5Å_412aa
MutationH308Q2ZBY 1.6Å_R84A2ZBZ 1.9Å5X7E 1.9Å3CV8 2.0Å_R84F
H308Q_R73A/R84A3CV9 1.7Å
CYP105s4UBS 2.2Å_D77DI3 1.7Å_D187DLS 2.1Å2Z36 2.3Å_MoxA5FOI 2.2Å_MicCI6B11 2.3Å_TylHI3TYW 2.9Å_N14FXB 2.9Å5Y1I 2.0Å_GfsF3TYW 2.0Å_AS14OQR 1.8Å_AS1_MT3E5J 2.0Å_P13E5K 2.6Å3ABA 1.8Å3E5L 2.6Å_P1_MT5IT1 2.1Å_P25YSM 1.9Å_RIf165YSW 2.6Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=502ZBX rotate & Center by F348, C355, G357White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 391 391 4.0 391 0.70
GDT_TS LGA_S3 LGA_Q 96.995 98.728 48.985

TM-Align (model3 vs 2ZBX)Length of Chain_1: 406 residuesLength of Chain_2: 399 residues
Aligned length= 393, RMSD= 0.90, Seq_ID=n_identical/n_aligned= 0.995
TM-score= 0.95673 (if normalized by length of Chain_1)TM-score= 0.97337 (if normalized by length of Chain_2)

CYP106

>CYP106A2---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MKEVIAVKEI TRFKTRTEEF SPYAWCKRML ENDPVSYHEG TDTWNVFKYE 00500051 DVKRVLSDYK HFSSVRKRTT ISVGTDSEEG SVPEKIQITE SDPPDHRKRR 01000101 SLLAAAFTPR SLQNWEPRIQ EIADELIGQM DGGTEIDIVA SLASPLPIIV 01500151 MADLMGVPSK DRLLFKKWVD TLFLPFDREK QEEVDKLKQV AAKEYYQYLY 02000201 PIVVQKRLNP ADDIISDLLK SEVDGEMFTD DEVVRTTMLI LGAGVETTSH 02500251 LLANSFYSLL YDDKEVYQEL HENLDLVPQA VEEMLRFRFN LIKLDRTVKE 03000301 DNDLLGVELK EGDSVVVWMS AANMDEEMFE DPFTLNIHRP NNKKHLTFGN 03500351 GPHFCLGAPL ARLEAKIALT AFLKKFKHIE AVPSFQLEEN LTDSATGQTL 04000401 TSLPLKASRM

Alphafold2

.pdb

CYP106A1.fasta

Heme Docked

PDBj 1.8Å

4yt3

CYP106A2 (P450MEG) WT

Alphafold2

Alphafold2_ptm

PDB

100% (A2)4YT3 1.8Å_410aa5IKI 2.4Å
CYP106s5XNT 2.7Å_As(94%)

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment

CYP107

>CYP107A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTTVPDLESD SFHVDWYRTY AELRETAPVT PVRFLGQDAW LVTGYDEAKA 00500051 ALSDLRLSSD PKKKYPGVEV EFPAYLGFPE DVRNYFATNM GTSDPPTHTR 01000101 LRKLVSQEFT VRRVEAMRPR VEQITAELLD EVGDSGVVDI VDRFAHPLPI 01500151 KVICELLGVD EKYRGEFGRW SSEILVMDPE RAEQRGQAAR EVVNFILDLV 02000201 ERRRTEPGDD LLSALIRVQD DDDGRLSADE LTSIALVLLL AGFEASVSLI 02500251 GIGTYLLLTH PDQDQLALVR RDPSALPNAV EEILRYIAPP ETTTRFAAEE 03000301 VEIRGVAIPQ YSTVLVANGA ANRDPKQFPD PHRFDVTRDT RGHLSFGQGI 03500351 HFCMGRPLAK LEGEVALRAL FGRFPALSLG IDADDVVWRR SLLLRGIDHL 04000401 PVRLDG

Alphafold2

107A1_m5.pdb

CYP107A1.fasta

Heme Docked

PDBj 1.7Å

1z8o

CYP107A1 (P450eryF) WT(Δ264-265/R304G from Nelson's)

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

Δ264-265/R304G1Z8O 1.7Å_404aa
-1MetΔ264-265/R304G1JIO 2.0Å_403aa
-1MetK162A/Y163A/R217SΔ264-265/R304G1EGY 2.4Å_403aa1EUP 2.1Å1JIN 2.3Å1OXA 2.1Å
MutantΔ264-265/R304G1Z8P 1.9Å_A245S1JIP 2.0Å1Z8P 2.0Å_A245T

CYP107s5CWD 2.5Å_L25CWD 2.4Å6XA2 2.5Å_TamI5CWD 3.0Å
CYP107L1 (PikC)2WHW 2.2Å_WT2WI9 2.0Å2BVJ 2.1Å2C6H 2.4Å2C7X 1.8Å2CA0 2.9Å2CD8 1.7Å4B7D 1.9Å2VZ7 2.2Å_D50N2VZM 1.9Å3ZK5 1.9Å3ZPI 1.6Å4B7S 1.8Å4BF4 2.7Å4UMZ 2.3Å
CYP107BR1 (Vdh)3A4G 1.8Å_WT3A4H 3.1Å5GNL 2.0Å_F106V3VRM 2.6Å_T107A5GNM 2.7Å_L348M
3A4Z 2.2Å_Vdh-K13A40 2.1Å3A41 2.0Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 388 388 4.0 386 1.27
GDT_TS LGA_S3 LGA_Q89.046 94.842 28.257

TM-Align (model5 vs 1Z8O)Length of Chain_1: 406 residuesLength of Chain_2: 402 residues
Aligned length= 401, RMSD= 2.06, Seq_ID=n_identical/n_aligned= 0.998
TM-score= 0.94042 (if normalized by length of Chain_1)TM-score= 0.94949 (if normalized by length of Chain_2)

CYP108

>CYP108A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MDARATIPEH IARTVILPQG YADDEVIYPA FKWLRDEQPL AMAHIEGYDP 00500051 MWIATKHADV MQIGKQPGLF SNAEGSEILY DQNNEAFMRS ISGGCPHVID 01000101 SLTSMDPPTH TAYRGLTLNW FQPASIRKLE ENIRRIAQAS VQRLLDFDGE 01500151 CDFMTDCALY YPLHVVMTAL GVPEDDEPLM LKLTQDFFGV HEPDEQAVAA 02000201 PRQSADEAAR RFHETIATFY DYFNGFTVDR RSCPKDDVMS LLANSKLDGN 02500251 YIDDKYINAY YVAIATAGHD TTSSSSGGAI IGLSRNPEQL ALAKSDPALI 03000301 PRLVDEAVRW TAPVKSFMRT ALADTEVRGQ NIKRGDRIML SYPSANRDEE 03500351 VFSNPDEFDI TRFPNRHLGF GWGAHMCLGQ HLAKLEMKIF FEELLPKLKS 04000401 VELSGPPRLV ATNFVGGPKN VPIRFTKA

Alphafold2

108A1_m3.pdb

CYP108A1.fasta

Heme Docked

PDBj 2.3Å

1cpt

CYP108A1 (P450Terp) WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100%1CPT 1.3Å_428aa
CYP108s3TKT 2.2Å_D1(42%)

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 403 403 4.0 402 0.87
GDT_TS LGA_S3 LGA_Q 96.588 98.452 41.326

TM-Align (model3 vs 1CPT)Length of Chain_1: 428 residuesLength of Chain_2: 412 residues
Aligned length= 411, RMSD= 1.39, Seq_ID=n_identical/n_aligned= 0.995
TM-score= 0.93776 (if normalized by length of Chain_1)TM-score= 0.97361 (if normalized by length of Chain_2)

CYP109

>CYP109B1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MNVLNRRQAL QRALLNGKNK QDAYHPFPWY ESMRKDAPVS FDEENQVWSV 00500051 FLYDDVKKVV GDKELFSSCM PQQTSSIGNS IINMDPPKHT KIRSVVNKAF 01000101 TPRVMKQWEP RIQEITDELI QKFQGRSEFD LVHDFSYPLP VIVISELLGV 01500151 PSAHMEQFKA WSDLLVSTPK DKSEEAEKAF LEERDKCEEE LAAFFAGIIE 02000201 EKRNKPEQDI ISILVEAEET GEKLSGEELI PFCTLLLVAG NETTTNLISN 02500251 AMYSILETPG VYEELRSHPE LMPQAVEEAL RFRAPAPVLR RIAKRDTEIG 03000301 GHLIKEGDMV LAFVASANRD EAKFDRPHMF DIRRHPNPHI AFGHGIHFCL 03500351 GAPLARLEAN IALTSLISAF PHMECVSITP IENSVIYGLK SFRVKM

Alphafold2

109B1_m1.pdb

CYP109B1.fasta

Heme Docked

PDBj 1.8Å

4rm4

CYP109B1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% (B1)4RM4 1.8Å_396aa
CYP109s5OFQ 2.7Å_A2(45%)5L90 2.6Å_E1(47%)5L91 2.2Å5L92 2.1Å5L94 2.3Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment

CYP113

>CYP113A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTTIDEVPGM ADETALLDWL GTMREKQPVW QDRYGVWHVF RHADVQTVLR 00500051 DTATFSSDPT RVIEGASPTP GMIHEIDPPE HRALRKVVSS AFTPRTISDL 01000101 EPRIRDVTRS LLADAGESFD LVDVLAFPLP VTIVAELLGL PPMDHEQFGD 01500151 WSGALVDIQM DDPTDPALAE RIADVLNPLT AYLKARCAER RADPGDDLIS 02000201 RLVLAEVDGR ALDDEEAANF STALLLAGHI TTTVLLGNIV RTLDEHPAHW 02500251 DAAAEDPGRI PAIVEEVLRY RPPFPQMQRT TTKATEVAGV PIPADVMVNT 03000301 WVLSANRDSD AHDDPDRFDP SRKSGGAAQF SFGHGVHFCL GAPLARLENR 03500351 VALEEIIARF GRLTVDRDDE RLRHFEQIVL GTRHLPVLAG SSPRQSA

Alphafold2

113A1_m3.pdb

CYP113A1.fasta

Heme Docked

PDBj 1.6Å

2jjn

CYP113A1 (P450EryK) F330L

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

Nter+15_F330L2JJN 1.6Å_411aa2JJO 2.0Å2JJP 2.1Å2XFH 1.9Å
Histag+Nter_F330L2WIO 1.6Å_431aa
MutantNter+15_F330L3ZKP 2.0Å_M72A
CYP113s5VWS 2.4Å_TbtJ1
CYP107B1 (P450CVIIB1)4E2P 2.4Å_HmtN5XW2 1.3Å5XW2 1.3Å_HmtT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 382 382 4.0 378 0.94
GDT_TS LGA_S3 LGA_Q 94.699 97.200 36.302

TM-Align (model3 vs 2JJN)Aligned length= 389, RMSD= 1.48, Seq_ID=n_identical/n_aligned= 0.977
TM-score= 0.95327 (if normalized by length of Chain_1)TM-score= 0.95801 (if normalized by length of Chain_2)

CYP116

>CYP116A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTVDHAPEGV KSPTGCPVSG MAADFDPFRG AYQVDPSSSL RQARKDEPVF 00500051 FSPLLDYWVV TRYEDIKQIF KTPSVFSPSI TVDQITPISD EALQILGSYQ 01000101 FAAGRMLVNE DEPIHTERRR LLMQPFEADN VATLEPKIRE VVNTYLDRVI 01500151 KDGRADLIGD LLYEVPCIVA LIFLGVPDED IETCRQYGMQ QTLFTWGHPT 02000201 GDEQTRVATG MGKFWEFAGG LVDKLKADPN AKGWIPHAIE MQRQHPDLFD 02500251 DNYLQNIMFG GVFAAHETTT NATGNAFRTL LENRSSWDEI CADPTLIPKA 03000301 IEECLRYSGS VVAWRRKAVV DTTVGEVDIP AGGRLLIVMA SANRDDSMFP 03500351 EPDDFDIHRG NAQRHLTFGI GSHTCLGATL ARLEMKVFLE EVSRRLPHMS 04000401 LVAGQEFSYL PNTSFRGPEH VLVEWDPQQN PVPADRP

Alphafold2

116A1_m3.pdb

CYP116A1.fasta

Heme Docked

PDBj 1.4Å

6ldl

CYP116B46 WT (20-445)

PDBj 2.1Å

6laa

CYP116B46 WT full

Alphafold2

Alphafold2_ptm

PDB

CYP116s6KBH 2.6Å_As(57%)6LDL 1.4Å_B46(50%)6GII 1.9Å6LDL 2.6Å_B5(50%)

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment

CYP119

>CYP119A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MYDWFSEMRK KDPVYYDGNI WQVFSYRYTK EVLNNFSKFS SDLTGYHERL 00500051 EDLRNGKIRF DIPTRYTMLT SDPPLHDELR SMSADIFSPQ KLQTLETFIR 01000101 ETTRSLLDSI DPREDDIVKK LAVPLPIIVI SKILGLPIED KEKFKEWSDL 01500151 VAFRLGKPGE IFELGKKYLE LIGYVKDHLN SGTEVVSRVV NSNLSDIEKL 02000201 GYIILLLIAG NETTTNLISN SVIDFTRFNL WQRIREENLY LKAIEEALRY 02500251 SPPVMRTVRK TKERVKLGDQ TIEEGEYVRV WIASANRDEE VFHDGEKFIP 03000301 DRNPNPHLSF GSGIHLCLGA PLARLEARIA IEEFSKRFRH IEILDTEKVP 03500351 NEVLNGYKRL VVRLKSNE

Alphafold2

119A1_m4.pdb

CYP119A1.fasta

Heme Docked

PDBj 1.5Å

1io7

CYP119A1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 1F4T 1.9Å_368aa1F4T 2.7Å1IO7 1.5Å1IO9 2.1Å4TT5 2.2Å4TUV 2.5Å4WPD 2.0Å4WQJ 2.7Å
Mutation1aa
1IO8 2.0Å_F24L
5BV5 2.0Å_T213A

CYP119s1UE8 3.0Å_A2(64%)3B4X 1.9Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 365 365 4.0 365 0.80
GDT_TS LGA_S3 LGA_Q 97.603 98.828 40.376

TM-Score (model4 vs 1IO7)Length of Chain_1: 368 residuesLength of Chain_2: 366 residues
Aligned length= 366, RMSD= 0.90, Seq_ID=n_identical/n_aligned= 1.000
TM-score= 0.98120 (if normalized by length of Chain_1)TM-score= 0.98651 (if normalized by length of Chain_2)

CYP120

>CYP120A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MITSPTNLNS LPIPPGDFGL PWLGETLNFL NDGDFGKKRQ QQFGPIFKTR 00500051 LFGKNVIFIS GALANRFLFT KEQETFQATW PLSTRILLGP NALATQMGEI 01000101 HRSRRKILYQ AFLPRTLDSY LPKMDGIVQG YLEQWGKANE VIWYPQLRRM 01500151 TFDVAATLFM GEKVSQNPQL FPWFETYIQG LFSLPIPLPN TLFGKSQRAR 02000201 ALLLAELEKI IKARQQQPPS EEDALGILLA ARDDNNQPLS LPELKDQILL 02500251 LLFAGHETLT SALSSFCLLL GQHSDIRERV RQEQNKLQLS QELTAETLKK 03000301 MPYLDQVLQE VLRLIPPVGG GFRELIQDCQ FQGFHFPKGW LVSYQISQTH 03500351 ADPDLYPDPE KFDPERFTPD GSATHNPPFA HVPFGGGLRE CLGKEFARLE 04000401 MKLFATRLIQ QFDWTLLPGQ NLELVVTPSP RPKDNLRVKL HSLM

Alphafold2

120A1_m3.pdb

CYP120.fasta

Heme Docked

PDBj 2.1Å

2ve3

CYP120A1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 2VE3 2.1Å_444aa2VE4 2.4Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 434 434 4.0 433 1.13
GDT_TS LGA_S3 LGA_Q 92.224 96.349 35.146

TM-Align (model3 vs 2VE3)Length of Chain_1: 444 residuesLength of Chain_2: 435 residues
Aligned length= 435, RMSD= 1.18, Seq_ID=n_identical/n_aligned= 1.000
TM-score= 0.95820 (if normalized by length of Chain_1)TM-score= 0.97768 (if normalized by length of Chain_2)

CYP121

>CYP121A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTATVLLEVP FSARGDRIPD AVAELRTREP IRKVRTITGA EAWLVSSYAL 00500051 CTQVLEDRRF SMKETAAAGA PRLNALTVPP EVVNNMGNIA DAGLRKAVMK 01000101 AITPKAPGLE QFLRDTANSL LDNLITEGAP ADLRNDFADP LATALHCKVL 01500151 GIPQEDGPKL FRSLSIAFMS SADPIPAAKI NWDRDIEYMA GILENPNITT 02000201 GLMGELSRLR KDPAYSHVSD ELFATIGVTF FGAGVISTGS FLTTALISLI 02500251 QRPQLRNLLH EKPELIPAGV EELLRINLSF ADGLPRLATA DIQVGDVLVR 03000301 KGELVLVLLE GANFDPEHFP NPGSIELDRP NPTSHLAFGR GQHFCPGSAL 03500351 GRRHAQIGIE ALLKKMPGVD LAVPIDQLVW RTRFQRRIPE RLPVLW

Alphafold2

121A1_m5.pdb

CYP121A1.fasta

Heme Docked

PDBj 1.1Å

1n40

CYP121A1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 1N40 1.1Å_396aa1N4G 1.8Å2IJ5 1.6Å2IJ7 1.9Å3G5F 1.4Å3G5H 1.4Å4G44 1.2Å4G45 1.5Å4G46 1.5Å4G47 1.3Å4G48 1.5Å5IBD 1.8Å5IBE 1.6Å5IBF 1.7Å5IBG 2.1Å5IBH 2.0Å5IBI 2.2Å5IBJ 2.5Å5O4K 1.5Å5O4L 1.6Å5OP9 1.5Å5OPA 1.3Å6GEO 1.5Å6GEQ 1.6Å6RQ0 1.6Å6RQ1 1.5Å6RQ3 1.5Å6RQ5 1.6Å6RQ6 1.4Å6RQ8 1.4Å6RQ9 1.4Å6RQB 1.5Å6RQD 1.5Å6RQE 1.4Å6TE7 1.5Å6TET 1.5Å6RQE 1.7Å
4G1X 3.9Å_395aa4G2G 2.3Å4IPS 1.2Å4IPW 1.4Å4IQ7 1.9Å4IQ9 1.4Å4KTF 1.4Å4KTJ 1.4Å4KTK 1.4Å4KTL 2.0Å5EDT 2.5Å5WP2 1.4Å6UPG 1.4Å6UPI 1.8Å
4ICT 1.8Å_394aa
Mutation1aa
3CY1 1.8Å_S279A3CY0 1.9Å_S237A3CXV 1.7Å_A233G3CXX 1.9Å_F338H3CXZ 1.9Å_R386L3CXY 1.5Å_P346L

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 392 392 4.0 392 0.68
GDT_TS LGA_S3 LGA_Q 97.704 99.132 50.003

TM-Align (model5 vs 1N40)Length of Chain_1: 396 residuesLength of Chain_2: 394 residues
Aligned length= 394, RMSD= 0.86, Seq_ID=n_identical/n_aligned= 0.997
TM-score= 0.98373 (if normalized by length of Chain_1)TM-score= 0.98868 (if normalized by length of Chain_2)

CYP124 !!inserted G!!

>CYP124A1 C_1 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MGIAPRVNGA APPDVPLSEI NLGSWDFWAL DDDIRDGAFA TLRREAPISF 00500051 HPAFDTEEGF PQGAGHWALT RHDDVFYASR HPELFSSASG IVIGDQTPEL 01000101 AEYFGSMIAM DDPRHTRLRN IVRSAFTPRV LAVIEDSVRD RARRLVAGMV 01500151 DRNPDGHAEL VTELAGPLPL QIICDMMGIP ESDHQQIFHW TNVILGFGDP 02000201 DLTTDFDEFV TVAMDIGAYA TALADQRRSA PADDLTTSLV QAEVDGERLT 02500251 SAEVASFFIL LVVAGNETTR NAISHGVLAL TRYPEQRRLW WSRFDELAPT 03000301 AVEEIVRWAS PVSYMRRTVT RDTELAGTAL PAGSKVTLWY GSANRDETKF 03500351 DNPWMFDVQR HPNPHVGFGG GGAHFCLGAN LARREITVLF SELHRHLPDI 04000401 VATEEPDRLQ SAFIHGIKRL PVAWR

Alphafold2

124A1_m2.pdb

CYP124A1.fasta

Heme Docked

PDBj 1.2Å

6t0h

CYP124As

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP124s2WM4 2.1Å_As(75%)2WM5 1.5Å6T0G 1.3Å6T0H 1.2Å6T0J 1.3Å6T0K 1.2Å6T0F 1.7Å6T0L 1.8Å
6CVC 2.2Å_As(74%)

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=506TOH rotated & Center using ---White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 424 424 4.0 424 0.86
GDT_TS LGA_S3 LGA_Q 95.814 98.034 44.067

TM-Align (model2 vs 6T0H)Length of Chain_1: 425 residuesLength of Chain_2: 430 residues
Aligned length= 424, RMSD= 0.86, Seq_ID=n_identical/n_aligned= 0.745
TM-score= 0.98507 (if normalized by length of Chain_1)TM-score= 0.97373 (if normalized by length of Chain_2)

CYP125 !!inserted T!!

>CYP125A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MSWNHQSVEI AVRRTTVPSP NLPPGFDFTD PAIYAERLPV AEFAELRSAA 00500051 PIWWNGQDPG KGGGFHDGGF WAITKLNDVK EISRHSDVFS SYENGVIPRF 01000101 KNDIAREDIE VQRFVMLNMD APHHTRLRKI ISRGFTPRAV GRLHDELQER 01500151 AQKIAAEAAA AGSGDFVEQV SCELPLQAIA GLLGVPQEDR GKLFHWSNEM 02000201 TGNEDPEYAH IDPKASSAEL IGYAMKMAEE KAKNPADDIV TQLIQADIDG 02500251 EKLSDDEFGF FVVMLAVAGN ETTRNSITQG MMAFAEHPDQ WELYKKVRPE 03000301 TAADEIVRWA TPVTAFQRTA LRDYELSGVQ IKKGQRVVMF YRSANFDEEV 03500351 FQDPFTFNIL RNPNPHVGFG GTGAHYCIGA NLARMTINLI FNAVADHMPD 04000401 LKPISAPERL RSGWLNGIKH WQVDYTGRCP VAH

Alphafold2

125A1_m2.pdb

CYP125A1.fasta

Heme Docked

PDBj 1.6Å

2x5w

CYP125A1 WT
42% CYP12440.4% CYP268A2

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 2X5W 1.6Å_440aa3IVY 1.4Å_433aa3IW0 1.7Å3IW1 1.5Å3IW2 2.2Å
Variant ΔNter-V17M_C429L 2XN8 1.5Å_423aa2X5W 1.5Å_424aa2X5L 1.5Å_431aa
CYP125s5DQN 2.3Å_A3(75%)4APY 2.0Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 405 405 4.0 404 0.79
GDT_TS LGA_S3 LGA_Q 97.346 98.793 45.608

TM-Align (model2 vs 2X5W)Length of Chain_1: 433 residuesLength of Chain_2: 409 residues
Aligned length= 409, RMSD= 1.13, Seq_ID=n_identical/n_aligned= 1.000
TM-score= 0.92925 (if normalized by length of Chain_1)TM-score= 0.98315 (if normalized by length of Chain_2)

CYP126

>CYP126A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTTAAGLSGI DLTDLDNFAD GFPHHLFAIH RREAPVYWHR PTEHTPDGEG 00500051 FWSVATYAET LEVLRDPVTY SSVTGGQRRF GGTVLQDLPV AGQVLNMMDD 01000101 PRHTRIRRLV SSGLTPRMIR RVEDDLRRRA RGLLDGVEPG APFDFVVEIA 01500151 AELPMQMICI LLGVPETDRH WLFEAVEPGF DFRGSRRATM PRLNVEDAGS 02000201 RLYTYALELI AGKRAEPADD MLSVVANATI DDPDAPALSD AELYLFFHLL 02500251 FSAGAETTRN SIAGGLLALA ENPDQLQTLR SDFELLPTAI EEIVRWTSPS 03000301 PSKRRTASRA VSLGGQPIEA GQKVVVWEGS ANRDPSVFDR ADEFDITRKP 03500351 NPHLGFGQGV HYCLGANLAR LELRVLFEEL LSRFGSVRVV EPAEWTRSNR 04000401 HTGIRHLVVE LRGG

Alphafold2

126A1_m5.pdb

CYP126A1.fasta

Heme Docked

PDBj 1.8Å

5li8

CYP126A1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 5LI6 2.0Å_414aa5LI7 1.6Å5LI8 1.8Å5LIE 2.4Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 371 371 4.0 368 0.90
GDT_TS LGA_S3 LGA_Q 95.620 97.857 36.860

TM-Align (model5 vs 5LI8)Length of Chain_1: 414 residuesLength of Chain_2: 390 residues
Aligned length= 384, RMSD= 1.97, Seq_ID=n_identical/n_aligned= 0.979
TM-score= 0.89437 (if normalized by length of Chain_1)TM-score= 0.94832 (if normalized by length of Chain_2)

CYP130

>CYP130A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTSVMSHEFQ LATAETWPNP WPMYRALRDH DPVHHVVPPQ RPEYDYYVLS 00500051 RHADVWSAAR DHQTFSSAQG LTVNYGELEM IGLHDTPPMV MQDPPVHTEF 01000101 RKLVSRGFTP RQVETVEPTV RKFVVERLEK LRANGGGDIV TELFKPLPSM 01500151 VVAHYLGVPE EDWTQFDGWT QAIVAANAVD GATTGALDAV GSMMAYFTGL 02000201 IERRRTEPAD DAISHLVAAG VGADGDTAGT LSILAFTFTM VTGGNDTVTG 02500251 MLGGSMPLLH RRPDQRRLLL DDPEGIPDAV EELLRLTSPV QGLARTTTRD 03000301 VTIGDTTIPA GRRVLLLYGS ANRDERQYGP DAAELDVTRC PRNILTFSHG 03500351 AHHCLGAAAA RMQCRVALTE LLARCPDFEV AESRIVWSGG SYVRRPLSVP 04000401 FRVTS

Alphafold2

130A1_m2.pdb

CYP130A1.fasta

Heme Docked

PDBj

2whf

CYP130A1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 2WH8 1.7Å_414aa2WH6 1.6Å2UUQ 1.5Å_413aa2UVN 3.0Å
CYP130s5DQN 2.3Å_A3(75%)4APY 2.0Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 371 371 4.0 368 0.90
GDT_TS LGA_S3 LGA_Q95.620 97.857 36.860

TM-Align (model2 vs 2WHF)Length of Chain_1: 405 residuesLength of Chain_2: 394 residues
Aligned length= 394, RMSD= 0.86, Seq_ID=n_identical/n_aligned= 0.995
TM-score= 0.96103 (if normalized by length of Chain_1)TM-score= 0.98760 (if normalized by length of Chain_2)

CYP134

>CYP134A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MSQSIKLFSV LSDQFQNNPY AYFSQLREED PVHYEESIDS YFISRYHDVR 00500051 YILQHPDIFT TKSLVERAEP VMRGPVLAQM HGKEHSAKRR IVVRSFIGDA 01000101 LDHLSPLIKQ NAENLLAPYL ERGKSDLVND FGKTFAVCVT MDMLGLDKRD 01500151 HEKISEWHSG VADFITSISQ SPEARAHSLW CSEQLSQYLM PVIKERRVNP 02000201 GSDLISILCT SEYEGMALSD KDILALILNV LLAATEPADK TLALMIYHLL 02500251 NNPEQMNDVL ADRSLVPRAI AETLRYKPPV QLIPRQLSQD TVVGGMEIKK 03000301 DTIVFCMIGA ANRDPEAFEQ PDVFNIHRED LGIKSAFSGA ARHLAFGSGI 03500351 HNCVGAAFAK NEIEIVANIV LDKMRNIRLE EDFCYAESGL YTRGPVSLLV 04000401 AFDGA

Alphafold2

134A1_m1.pdb

CYP134A1.fasta

Heme Docked

PDBj 2.7Å

3nc3

CYP134A1 WT(A356T from Nelson's)

PDBj 1.8Å

7ow9

CYP134s (~49% to A1)
from Staphylococcus aureus

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

A356T 3NC3 2.7Å_441aa3NC5 2.9Å3NC6 3.1Å3NC7 3.3Å
CYP134s7OW9 1.8Å_s(49%)

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 371 371 4.0 368 1.12
GDT_TS LGA_S3 LGA_Q 91.307 95.951 30.148

TM-Align (model1 vs 3NC3)Length of Chain_1: 405 residuesLength of Chain_2: 380 residues
Aligned length= 378, RMSD= 1.80, Seq_ID=n_identical/n_aligned= 0.950
TM-score= 0.90021 (if normalized by length of Chain_1)TM-score= 0.95801 (if normalized by length of Chain_2)

CYP142

>CYP142A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTEAPDVDLA DGNFYASREA RAAYRWMRAN QPVFRDRNGL AAASTYQAVI 00500051 DAERQPELFS NAGGIRPDQP ALPMMIDMDD PAHLLRRKLV NAGFTRKRVK 01000101 DKEASIAALC DTLIDAVCER GECDFVRDLA APLPMAVIGD MLGVRPEQRD 01500151 MFLRWSDDLV TFLSSHVSQE DFQITMDAFA AYNDFTRATI AARRADPTDD 02000201 LVSVLVSSEV DGERLSDDEL VMETLLILIG GDETTRHTLS GGTEQLLRNR 02500251 DQWDLLQRDP SLLPGAIEEM LRWTAPVKNM CRVLTADTEF HGTALCAGEK 03000301 MMLLFESANF DEAVFCEPEK FDVQRNPNSH LAFGFGTHFC LGNQLARLEL 03500351 SLMTERVLRR LPDLRLVADD SVLPLRPANF VSGLESMPVV FTPSPPLG

Alphafold2

142A1_m2.pdb

CYP142A1.fasta

Heme Docked

PDBj 1.6Å

2xkr

CYP142A1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 2XKR 1.6Å_398aa
CYP142s2YOO 1.7Å_A2(75%)3ZBY 1.9Å4TRI 2.0Å4UAX 1.8Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 395 395 4.0 395 0.98
GDT_TS LGA_S3 LGA_Q 94.620 97.571 36.722

TM-Align (model2 vs 2XKR)Length of Chain_1: 398 residuesLength of Chain_2: 395 residues
Aligned length= 395, RMSD= 0.98, Seq_ID=n_identical/n_aligned= 1.000
TM-score= 0.97567 (if normalized by length of Chain_1)TM-score= 0.98298 (if normalized by length of Chain_2)

CYP144

>CYP144A1 C_1 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MRRSPKGSPG AVLDLQRRVD QAVSADHAEL MTIAKDANTF FGAESVQDPY 00500051 PLYERMRAAG SVHRIANSDF YAVCGWDAVN EAIGRPEDFS SNLTATMTYT 01000101 AEGTAKPFEM DPLGGPTHVL ATADDPAHAV HRKLVLRHLA AKRIRVMEQF 01500151 TVQAADRLWV DGMQDGCIEW MGAMANRLPM MVVAELIGLP DPDIAQLVKW 02000201 GYAATQLLEG LVENDQLVAA GVALMELSGY IFEQFDRAAA DPRDNLLGEL 02500251 ATACASGELD TLTAQVMMVT LFAAGGESTA ALLGSAVWIL ATRPDIQQQV 03000301 RANPELLGAF IEETLRYEPP FRGHYRHVRN ATTLDGTELP ADSHLLLLWG 03500351 AANRDPAQFE APGEFRLDRA GGKGHISFGK GAHFCVGAAL ARLEARIVLR 04000401 LLLDRTSVIE AADVGGWLPS ILVRRIERLE LAVQ

Alphafold2

144A1_m3.pdb

CYP144A1.fasta

Heme Docked

PDBj 1.5Å

5hdi

CYP144A1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 5HDI 1.5Å_404aa

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 396 396 4.0 395 0.91
GDT_TS LGA_S3 LGA_Q94.192 97.536 39.156

TM-Align (model3 vs 5HDI)Length of Chain_1: 397 residuesLength of Chain_2: 434 residues
Aligned length= 397, RMSD= 1.02, Seq_ID=n_identical/n_aligned= 0.997
TM-score= 0.98303 (if normalized by length of Chain_1)TM-score= 0.90024 (if normalized by length of Chain_2)

CYP146

>CYP146A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MQTTTAVGDL GNPDLYTTLD RHARWRELAA RDAMVWSEPG SSPTGFWSVF 00500051 SHRACAAVLA PSAPFTSEYG MMIGFDRDHP DKSGGQMMVV SEQEQHRKLR 01000101 RLVGPLLSRA AARKLSERVR TEVSGVLDQV LDGGVCDVAT AIGPRIPAAV 01500151 VCEILGVPAE DEDMLIELTN HAFGGEDELF DGMTPRQAHT EILVYFDELI 02000201 TARRERPADD LVSTLVTDDE LTIDDVLLNC DNVLIGGNET TRHAITGAVH 02500251 ALATVPGLLT GLQDGSADVD TVVEEVLRWT SPAMHVLRVS TDDVTINGQD 03000301 LPAGTPVVAW LPAANRDPAE FDDPDTFLPG RKPNRHITFG HGMHHCLGSA 03500351 LARIELSVVL RVLAERVSRV ELVKEPAWLR AIVVQGYAEL SARFTGR

Alphafold2

146A1_m3.pdb

CYP146A1.fasta

Heme Docked

PDBj 2.1Å

3mgx

CYP146As (P450OxyD) WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP146sOxyD3MGX 2.1Å_As(91%)

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP150

>CYP150A6 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MSSYESIDFF TDPSLIPDPH PYFDYLRRQS PVLRLPQYGV VAVTGYEEAT 00500051 AVYKDTDSFS NCVALGGPFP PLPFTPNGDD VNAQIDAHRE QFPMYEHMVT 01000101 MDPPEHSRAR SILSRLLTPS RLKQNEEFMW RLADRQLDEF LGAAECEFIS 01500151 EYAKPFATLV IADLLGVPED DRKDFRVVLG ADRMGRVGAL DHESVGVNPL 02000201 QWLDDKFSAY IEDRRRRPRN DVLTALATAT YPDGSTPEII DVVRWATFLF 02500251 AAGQETTAKQ LTAAMRVLGD RPDIQRQLRE NRSLIPNFIE ESLRMDSPVK 03000301 SDSRLARKRT TVGGLDIAAG TVVMVLSGAA NRDPRRFEDP HEFRLDRPNV 03500351 REHMAFARGV HSCPGGPLAR VEGRVSLERI LDRMLDIAIN EDRHGPADDR 04000401 RYTYEPTYIL RGLTELHITF TPAG

Alphafold2

150A6_m5.pdb

CYP150A6.fasta

Heme Docked

PDBj 1.6Å

6dcd

CYP150A6 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP150sOxyD6DCD 1.6Å_A6(98%)

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP152 (Peroxygensase)

>CYP152A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MNEQIPHDKS LDNSLTLLKE GYLFIKNRTE RYNSDLFQAR LLGKNFICMT 00500051 GAEAAKVFYD TDRFQRQNAL PKRVQKSLFG VNAIQGMDGS AHIHRKMLFL 01000101 SLMTPPHQKR LAELMTEEWK AAVTRWEKAD EVVLFEEAKE ILCRVACYWA 01500151 GVPLKETEVK ERADDFIDMV DAFGAVGPRH WKGRRARPRA EEWIEVMIED 02000201 ARAGLLKTTS GTALHEMAFH TQEDGSQLDS RMAAIELINV LRPIVAISYF 02500251 LVFSALALHE HPKYKEWLRS GNSREREMFV QEVRRYYPFG PFLGALVKKD 03000301 FVWNNCEFKK GTSVLLDLYG TNHDPRLWDH PDEFRPERFA EREENLFDMI 03500351 PQGGGHAEKG HRCPGEGITI EVMKASLDFL VHQIEYDVPE QSLHYSLARM 04000401 PSLPESGFVM SGIRRKS

Alphafold2

152A1_m3.pdb

CYP152A1.fasta

Heme Docked

PDBj 2.1Å

1izo

CYP152A1 (P450BSβ)WT

PDBj 1.7Å

3awm

CYP152B1 (P450SPα) WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

A1(100%)1IZO 2.1Å_417aa2ZQJ 2.9Å2ZQX 2.4Å
CYP152sB1(44%)_SPα3AWM 1.7Å_WT3VM4 1.7Å3AWQ 1.9Å_L78F3VNO 2.2Å_R241E3VOO 2.3Å_A245E3VTJ 2.6Å_A245H3AWP 1.8Å_F288G
K6(50%)6FYJ 1.3Å_WT
L1(42%)_OleTJE4L54 2.3Å_WT4L40 2.5Å5M0N 1.4Å5M0P 2.0Å_F79A4M0O 1.8Å_H85Q

N1(44%)_Exα5YHJ 2.3Å_WT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 411 411 4.0 411 0.63 GDT_TS LGA_S3 LGA_Q 97.871 99.191 56.142

CYP153

>CYP153A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MNSVAEIFEK ITQTVTSTAA DVATTVTDKV KSNEQFQTGK QFLHGQVTRF 00500051 VPLHTQVRGI QWMQKAKFRV FNVQEFPAFI EQPIPEVATL ALAEIDVSNP 01000101 FLYKQKKWQS YFKRLRDEAP VHYQANSPFG AFWSVTRYDD IVYVDKNHEI 01500151 FSAEPVIAIG NTPPGLDAEM FIAMDPPKHD VQRQAVQDVV APKNLKELEG 02000201 LIRLRVQGVL DQLPTDQPFD WVQNVSIELT ARMLATLFDF PYEKRHKLVE 02500251 WSDLMAGTAE ATGGTVTNLD EIFDAAVDAA KHFAELWHRK AAQKSAGAEM 03000301 GYDLISLMQS NEATKDLIYR PMEFMGNLVL LIVGGNDTTR NSMTGGVYAL 03500351 NLFPNEFVKL KNNPSLIPNM VSEIIRWQTP LAYMRRIAKQ DVELNGQTIK 04000401 KGDKVVMWYV SGNRDERVIE RPDELIIDRK GARNHLSFGF GVHRCMGNRL 04500451 AEMQLRILWE ELLQRFENIE VLGEPEIVQS NFVRGYAKMM VKLTAKA

Alphafold2

153A1_m2.pdb

CYP153A1.fasta

Heme Docked

PDBj 2.0Å

2ve3

CYP153A7 (P450pyr)

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP153sA7(57%)P450Pyr3RWL 2.0Å_WT
As(69%)5FYF 2.0Å_WT5FYG 2.2Å
A_P.sp(55%)7ANT 1.5Å_WT7AO7 2.6Å
s(50%)6HQG 2.9Å_WT
s(47%)6HQD 1.8Å_WT
s(47%)6HQW 2.9Å_WT
D17(42%)5H1Z 3.1Å_WT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP154

>CYP154A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MATQQPALVL DPTGADHHTE HRTLREGGPA TWVDVLGVQA WSVSDPVLLK 00500051 QLLTSSDVSK DARAHWPAFG EVVGTWPLAL WVAVENMFTA YGPNHRKLRR 01000101 LVAPAFSARR VDAMRPAVEA MVTGLVDRLA ELPAGEPVDL RQELAYPLPI 01500151 AVIGHLMGVP QDRRDGFRAL VDGVFDTTLD QAEAQANTAR LYEVLDQLIA 02000201 AKRATPGDDM TSLLIAARDD EGDGDRLSPE ELRDTLLLMI SAGYETTVNV 02500251 IDQAVHTLLT RPDQLALVRK GEVTWADVVE ETLRHEPAVK HLPLRYAVTD 03000301 IALPDGRTIA RGEPILASYA AANRHPDWHE DADTFDATRT VKEHLAFGHG 03500351 VHFCLGAPLA RMEVTLALES LFGRFPDLRL ADPAEELPPV PSLISNGHQR 04000401 LPVLLHAG

Alphafold2

154A1_m1.pdb

CYP154A1.fasta

Heme Docked

PDBj 1.9Å

1odo

CYP154A1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

A1(100%)1ODO 1.9Å_414aa
CYP154sC1(42%)1GWI 2.9Å_WT
C2(42%)6L69 1.5Å_WT7CL7 2.0Å7CL9 2.0Å
C4(42%)6A7J 2.7Å_WT
C5(42%)4J6B 2.2Å_WT4J6C 1.9Å4J6D 2.4Å4JBT 2.2Å6TO2 2.0Å
Similar to CYP107

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 391 391 4.0 390 0.88 GDT_TS LGA_S3 LGA_Q 93.798 97.530 39.846

CYP158 !!FY!!

>CYP158A1 C_1 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTQETTTLTG QSPPPVRDWP ALDLDGPEFD PVLAELMREG PLTRVRLPHG 00500051 EGWAWLATRY DDVKAITNDP RFGRAEVTQR QITRLAPHFK PRPGSLAFAD 01000101 QPDHNRLRRA VAGAFTVGAT KRLRPRAQEI LDGLVDGILA EGPPADLVER 01500151 VLEPFPIAVV SEVMGVPAAD RERVHSWTRQ IISTSGGAEA AERAKRGLYG 02000201 WITETVRARA GSEGGDVYSM LGAAVGRGEV GETEAVGLAG PLQIGGEAVT 02500251 HNVGQMLYLL LTRRELMARM RERPGARGTA LDELLRWISH RTSVGLARIA 03000301 LEDVEVHGTR IAAGEPVYVS YLAANRDPDV FPDPDRIDLD RDPNPHLAYG 03500351 NGHHFCTGAV LARMQTELLV DTLLERLPGL RLAVPAEQVA WRRKTMIRGP 04000401 RTLPCTW

Alphafold2

158A1_m4.pdb

CYP158A1.fasta

Heme Docked

PDBj 2.0Å

2dkk

CYP158A1 WT

PDBj 1.5Å

1s1f

CYP158A2 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

A1(100%)2DKK 2.0Å_411aa2NZ5 2.4Å_413aa2NZA 1.9Å
CYP156sA2(61%)2D09 1.8Å_WT2D0E 2.2Å1T93 1.6Å1S1F 1.5Å1SE6 1.8Å3TZO 1.8Å_I87K5DE9 1.8Å_I87R

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

Local-Global Alignment#CA N1 N2 DIST N RMSD SUMMARY(GDT) 395 395 4.0 395 1.08 GDT_TS LGA_S3 LGA_Q91.709 96.379 33.565

CYP161

>CYP161A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MSTPTAPPSL KAEVPPVLRL SPLLRELQSR APVCKVRTPA GDEGWLVTRH 00500051 TELKQLLHDD RLARAHADPA NAPRYVHNPF LDLLVVDDFD LARTLHAEMR 01000101 SLFTPQFSAR RVMDLTPRVE ALAEGVLAHF VAQGPPADLH NDFSLPFSLS 01500151 VLCALIGVPA EEQGKLIAAL TKLGELDDPA RVQEGQDELF GLLSGLARRK 02000201 RITPEDDVIS RLCLKVPSDE RIGPIASGLL FAGLDSVASH IDLGTVLFIQ 02500251 HPDQLAAALA DEKLMRGAVE EILRSAKAGG SVLPRYATAD VPIGDVTIRA 03000301 GDLVLLDFTL VNFDRTVFDE PELFDIRRAP NPHLTFGHGM WHCIGAPLAR 03500351 VNLRTAYTLL FTRLPGLRLV RPVEELRVLS GQLSAGLTEL PVTW

Alphafold2

161A1_m5.pdb

CYP161A1.fasta

Heme Docked

PDBj

2x9p

CYP161As (P450PimD) WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP161sAs(61%)2X9P 2.1Å_WT2D0E 2.0Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP163

>CYP163A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MSTRPTVSPS ELEQIDLASP VLHAEYELDE IFRHLRADEP VYWQQPRNEQ 00500051 PGFWVISRHA DVNEVYKDKE HFTTEHGNAL ATLLTGGDSA SGAMLAVTDG 01000101 VRHHQVRNVL SRGFSARMLD LIAHTLQETV DGLLLAALER GECDAAQDIA 01500151 ADVPLGAICD LLEIPHADRK YLLGLTSHAW STDYADEPPE ESWVAKNEIL 02000201 LYFSKLLKER RGGVREDMVS LLANCRIDGD PLKAAEQMAN CYGLMIGGDE 02500251 TGRHAITGTI LALIQNPDQW RALKNGDVDL NTATEEALRW TVPSLHGGRK 03000301 ATGDVVINGR RINAGDVVSV WISSANRDET VFDAPDEFNL ARTPNKHFTF 03500351 AYGSHYCLGH YLGRMEVYAV LDGLRRLVGD LEQIGEERWI YSSILHGMSS 04000401 LPIRITG

Alphafold2

163A1_m2.pdb

CYP163A1.fasta

Heme Docked

PDBj

4l0f

CYP163B3 (P450sky) WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP163sB3(49%)4L0E 2.7Å_WT4L0F 1.9Å4PXH 2.7Å4PWV 3.0Å_7aa mut

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP164

>CYP164A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MRTCVPTRTC VYAFIEYLSH NRPMGTNPPS LVEAQMLLLR LIDPGTRADP 00500051 FPVYRALIDY GPMQLPGMPL TVFSSFSDCD EALRHPLSAS DRLKATLAQQ 01000101 AIAAGAEPRP FYASSFMFLD PPDHTRLRKL VSKAFAPKVV QALEGDIAAL 01500151 VDSLLDKGAA AGQFDVIADL AFPLAVAVIC RLLGVPYEDA PEFGRVSALL 02000201 VQSVDPFITI TGEPPEATEE RLRAGVWLRD YLEQLVKCRR GTPGEDLISR 02500251 LIELDESGDQ LTEEEIIATC GLLLVAGHET TVNLIANAVL AMLRNPSQWK 03000301 ALSSNPQRAP LVVEETLRYD PAIHLIGRVA AKDMTIGQTT LTEGDTMVLL 03500351 LAAANRDPAV YSRPDEFDPD RPSSRHLAFA VGSHFCLGAA LARLEATVTL 04000401 SAISARFPQV QLAGELVYKP NVAMRGMSAL PVQV

Alphafold2

164A1_m5.pdb

CYP164A1.fasta

Heme Docked

PDBj 1.9Å

3r9b

CYP164A2 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

A2(100%)3R9B 1.9Å_WT3R9C 2.1Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP165

>CYP165A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MFEESNALRG TEIHRRDRFA PGPELRSLMG EGTMSILQPP DSPGGRTGWL 00500051 ATGHDEVRQV LGSDKFSAKL LYGGTVAGRI WPGFLNQYDP PEHTRLRRMV 01000101 TSAFTVRRMQ DFRPRIEQIV QASLDAIEAA GGPVDFVPRF AWSVATTVTC 01500151 DFLGIPRDDQ ADLSRALHAS RSERSGKRRV AAGNKYWTYM TEIAARARRD 02000201 PGDDMFGAVV RDHGDAITDA ELLGVAAFVM GAGGDQVARF LAAGAWLMVE 02500251 HPDQFALLRE KPDTVPDWLN EVERYLTSDE KTTPRIAQED VRIGDQLVKA 03000301 GDAVTCSLLA ANRRKFPAPE DEFDITRERP VHVTFGHGIH HCLGRPLAEM 03500351 VFRAAIPALA QRFPKLRLAE PDREIKLGPP PFDVEALLLE W

Alphafold2

165A1_m3.pdb

CYP165A1.fasta

Heme Docked

PDBj 2.1Å

5hh3

CYP165As (OxyA) WT

PDBj 2.2Å

3oo3

CYP165D3 (P450 OxyE)

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP165sAs_OxyA(78%)5HH3 2.1Å_WT
As_StaF(73%)5EX8 2.1Å_WT5EX9 2.1Å
D3_Orf6_OxyE(46%)3OOA 2.2Å_WT3O1A 2.2Å_WT
s_OxyA?(49%)6M7L 2.6Å_WT
s_OxyB?(43%)4TX3 2.5Å_WT4TVF 1.9Å_WT
s_OxyBtei(42%)6FSH 2.5Å_WT
StaH(42%)5EX6 1.8Å_WT
OxyB(41%)1LFK 1.7Å_WT1LG9 2.0Å1LGF 2.2Å
OxyC(38%)1UED 1.9Å_WT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP166

>CYP166A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTDAISFEVP WDRTDKFDPP AVFDSLREER PLAKMVYPDG HVGWIVSSYE 00500051 LVREVLSDLR FSHSCEVGHF PVTHQGQVIP THPLIPGMFI HMDPPEHTRY 01000101 RKLLTGEFTV RRASRLIPRA EAVAAEQIEV MRAKGAPADV VMDFAKPLVL 01500151 RMLGELVGLP YEERDRYVPA VTLLHDAEAD PAEAAAAYEV AGKFFDEVIE 02000201 RRRQRPQDDL ISSLVTEDLT QEELRNIVTL LLFAGYETTE GALATGVFAL 02500251 LHHTDQLAAL RAEPEKLDAA IEELLRYLTV NQYHTYRTAL EDVKLEGELI 03000301 KKGDTVTVSL PAANRDPAKF GCPAELDIER DTSGHVAFGF GIHQCLGQNL 03500351 ARIELRAGFT ALLRAFPELR LAVPADEVPL RLKGSVFSVK KLPVSW

Alphafold2

166A1_m4.pdb

CYP166A1.fasta

Heme Docked

PDBj 2.3Å

6m4p

CY166As (P450StvP) ~45%

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP166s (CYP105s) Require to check

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP167 !!FY!!

>CYP167A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTQEQANQSE TKPAFDFKPF APGYAEDPFP AIERLREATP IFYWDEGRSW 00500051 VLTRYHDVSA VFRDERFAVS REEWESSAEY SSAIPELSDM KKYGLFGLPP 01000101 EDHARVRKLV NPSFTSRAID LLRAEIQRTV DQLLDARSGQ EEFDVVRDYA 01500151 EGIPMRAISA LLKVPAECDE KFRRFGSATA RALGVGLVPQ VDEETKTLVA 02000201 SVTEGLALLH DVLDERRRNP LENDVLTMLL QAEADGSRLS TKELVALVGA 02500251 IIAAGTDTTI YLIAFAVLNL LRSPEALELV KAEPGLMRNA LDEVLRFDNI 03000301 LRIGTVRFAR QDLEYCGASI KKGEMVFLLI PSALRDGTVF SRPDVFDVRR 03500351 DTGASLAYGR GPHVCPGVSL ARLEAEIAVG TIFRRFPEMK LKETPVFGYH 04000401 PAFRNIESLN VILKPSKAG

Alphafold2

167A1_m3.pdb

CYP167A1.fasta

Heme Docked

PDBj 1.9Å

1q5d

CYP167A1v (P450epoK) WT=CYP167A1 (P450epoF) Q190R/D211G/(D298E)/G353S

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

epoK(99%)Q190R/D211G/G353S1Q5D 1.9Å_WT1Q5E 2.7Å1PKF 2.1Å_D298E

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP170 !!GS!!!

>CYP170A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTVESVNPET RAPAAPGAPE LREPPVAGGG VPLLGHGWRL ARDPLAFMSQ 00500051 LRDHGDVVRI KLGPKTVYAV TNPELTGALA LNPDYHIAGP LWESLEGLLG 01000101 KEGVATANGP LHRRQRRTIQ PAFRLDAIPA YGPIMEEEAH ALTERWQPGK 01500151 TVDATSESFR VAVRVAARCL LRGQYMDERA ERLCVALATV FRGMYRRMVV 02000201 PLGPLYRLPL PANRRFNDAL ADLHLLVDEI IAERRASGQK PDDLLTALLE 02500251 AKDDNGDPIG EQEIHDQVVA ILTPGSETIA STIMWLLQAL ADHPEHADRI 03000301 RDEVEAVTGG RPVAFEDVRK LRHTGNVIVE AMRLRPAVWV LTRRAVAESE 03500351 LGGYRIPAGA DIIYSPYAIQ RDPKSYDDNL EFDPDRWLPE RAANVPKYAM 04000401 KPFSAGKRKC PSDHFSMAQL TLITAALATK YRFEQVAGSN DAVRVGITLR 04500451 PHDLLVRPVA R

Alphafold2

170A1_m1.pdb

CYP170A1.fasta

Heme Docked

PDBj 2.6Å

3dbg

CYP170A1 WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

WT(100%)3DBG 2.6Å_WT3EL3 3.3Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP175

>CYP175A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MKRLSLREAW PYLKDLQQDP LAVLLAWGRA HPRLFLPLPR FPLALIFDPE 00500051 GVEGALLAEG TTKATFQYRA LSRLTGRGLL TDWGESWKEA RKALKDPFLP 01000101 KNVRGYREAM EEEARAFFGE WRGEERDLDH EMLALSLRLL GRALFGKPLS 01500151 PSLAEHALKA LDRIMAQTRS PLALLDLAAE ARFRKDRGAL YREAEALIVH 02000201 PPLSHLPRER ALSEAVTLLV AGHETVASAL TWSFLLLSHR PDWQKRVAES 02500251 EEAALAAFQE ALRLYPPAWI LTRRLERPLL LGEDRLPPGT TLVLSPYVTQ 03000301 RLHFPDGEAF RPERFLEERG TPSGRYFPFG LGQRLCLGRD FALLEGPIVL 03500351 RAFFRRFRLD PLPFPRVLAQ VTLRPEGGLP ARPREEVRA

Alphafold2

175A1_m3.pdb

CYP175A1.fasta

Heme Docked

PDBj 1.8Å

1n97

CYP175A1 WT

PDBj 2.0Å

1wiy

CYP175A1v WT (10 mutation)

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

WT(100%)1N97 1.8Å_WT
A1v(97%)1WIY 2.0Å_WT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP176 !!!FL!!

>CYP176A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTATVASTSL FTTADHYHTP LGPDGTPHAF FEALRDEAET TPIGWSEAYG 00500051 GHWVVAGYKE IQAVIQNTKA FSNKGVTFPR YETGEFELMM AGQDDPVHKK 01000101 YRQLVAKPFS PEATDLFTEQ LRQSTNDLID ARIELGEGDA ATWLANEIPA 01500151 RLTAILLGLP PEDGDTYRRW VWAITHVENP EEGAEIFAEL VAHARTLIAE 02000201 RRTNPGNDIM SRVIMSKIDG ESLSEDDLIG FFTILLLGGI DNTARFLSSV 02500251 FWRLAWDIEL RRRLIAHPEL IPNAVDELLR FYGPAMVGRL VTQEVTVGDI 03000301 TMKPGQTAML WFPIASRDRS AFDSPDNIVI ERTPNRHLSL GHGIHRCLGA 03500351 HLIRVEARVA ITEFLKRIPE FSLDPNKECE WLMGQVAGML HVPIIFPKGK 04000401 RLSE

Alphafold2

176A1_m3.pdb

CYP176A1.fasta

Heme Docked

PDBj 1.4Å

4fb2

CYP176A1 (P450cin) WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 4FB2 1.4Å_398aa4FMX 1.5Å4FYZ 2.3Å1T2B 1.7Å_397aa
Mutation1aa4L6G 1.4Å_Y81F4LHT 2.1Å
4L77 1.4Å_N242A3BDZ 2.0Å3BE0 3.1Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP177

>CYP177A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTDVTVLFGT ETGNAEMVAD DIASALGEFD IEATVVGMED FDVADLAASG 00500051 TVVLVTSTYG EGELPATTQP FFDAMKAAEP DLTGLRFGAF GLGDSTYDTY 01000101 NNAIDILVGA VTDAGATQVG ATGRHDAASF QPADGPVAEW AKQFAEALSD 01500151 RTRRGGHEMT AASIDRELVP WSDPEFRNNP YPWYRRLQQD HPVHKLEDGT 02000201 YLVSRYADVS HFAKLPIMSV EPGWADAGPW AVASDTALGS DPPHHTVLRR 02500251 QTNKWFTPKL VDGWVRTTRE LVGDLLDGVE AGQVIEARRD LAVVPTHVTM 03000301 ARVLQLPEDD ADAVMEAMFE AMLMQSAEPA DGDVDRAAVA FGYLSARVAE 03500351 MLEDKRVNPG DGLADSLLDA ARAGEITESE AIATILVFYA VGHMAIGYLI 04000401 ASGIELFARR PEVFTAFRND ESARAAIINE MVRMDPPQLS FLRFPTEDVE 04500451 IGGVLIEAGS PIRFMIGAAN RDPEVFDDPD VFDHTRPPAA SRNLSFGLGP 05000501 HSCAGQIISR AEATTVFAVL AERYERIELA EEPTVAHNDF ARRYRKLPIV 05500551 LS

Alphafold2

177A1_m5.pdb

CYP177A1.fasta

Heme Docked

PDBj 1.5Å

2wiy

CYP177A1 (P450XplA) WTheme domain

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

WT(100%)2WIV 1.9Å_394aa2WIY 1.5Å4EP6 2.3Å_392aa

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP199

>CYP199A1 ---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MSAPGSAASG VPHLDVDPFD MNFFADPYAA HELLREAGPV VYLDKWNVYG 00500051 VARYAEVHAV LNDPATFCSS RGVGLSDFKK ETPWRPPSLI LEADPPAHTR 01000101 TRAVLSKVLS PTVMKQVRDR FAAAAEERVD ALIEKRSFDA IADLAEAYPL 01500151 SIFPDALGLK SEGREHLIPY ASVVFNAFGP PNQLRQEAIA RSTPHQAYVA 02000201 EQCQRENLAP GGFGACIHAQ VDEGAITASE APLLVRSLLS AGLDTTVNGI 02500251 GAAVYCLARF PEQWQRLRGD LSLARSAFEE AVRFESPVQT FFRTTTREVE 03000301 LSGATIGEGE KVLMFLAAAN RDPRRWDKPD SYDVTRRSSG HVGFGSGIHM 03500351 CVGQLVARLE GEVMLTALAR RIAKIEITGE PKRRFNNTLR GLDGLPVTIT 04000401 PA

Alphafold2

199A1_m3.pdb

CYP199A1.fasta

Heme Docked

PDBj 1.8Å

4dnj

CYP199A2 WT

PDBj 1.4Å

5yqa

CYP199A4

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP199sA4(80%)5KDB 1.6Å_393aa5KT1 2.0Å5U6T 1.9Å5U6U 1.8Å5U6W 2.6Å5UVB 1.5Å6C2D 1.8Å6C3H 1.7Å6C3J 1.7Å6VJX 1.8Å
4DNZ 2.6Å_410aa4DO1 2.0Å4EGM 2.9Å4EGN 2.0Å4EGO 1.8Å4EGP 3.0Å5YQA 1.4Å5YQH 2.3Å6PQ6 1.7Å6PQD 1.9Å6PQS 1.6Å6PQW 1.7Å6PRR 1.7Å6PRS 2.4Å6U30 1.7Å6U31 1.6Å6U3K 1.8Å6UNN 1.7Å7JW5 1.5Å7KC5 1.8Å
5KDB 1.6Å_D251N5KDB 1.4Å_T251A6OOW 2.0Å6OOX 1.8Å6WZP 1.7Å
A2(42%)2FR7 2.0Å_WT4DNJ 1.8Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP231

>CYP231A1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MEHDVFQYYR KMRKESPVHF NNDTGSWDVF DYKSVYFVLM NPDIYSSDPS 00500051 YAGNIPENRQ GPGASFITMD NPDHKELRNV TTPYFLTSKI TGYRDMIEST 01000101 SKRLMEGINK NSDFIRDYAV MLPVTVISEL LGVPENDRSK FKEWSDYIIG 01500151 NRSDAGFQDL NRYMYSTMAE IFKTNTEDNI ISTINKGLFH SEPLSINQKI 02000201 GYVMLLVIGG NETTTNLIGN MVKVLSEHPE IADKLRQEPE LKKGFIEETL 02500251 RYYSPIQFLP HRFAARDSVL NGQEIKKGQR LSIWLGSANR DGAKFEDPDT 03000301 FNMERQNNDH LAFGMGIHMC LGSPLARLEA EIALNDILNK FKHVKINAEK 03500351 TSMLKNPMVY GFSTMQLDD

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 2.5Å

2rfb

CYP231s

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP231ss(53%)2RFB 2.5Å_WT2RFC 3.1Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP245

>CYP245A1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MASATLPRFD LMGWDKKDIA DPYPVYRRYR EAAPVHRTAS GPGKPDTYYV 00500051 FTYDDVVRVL SNRRLGRNAR VASGDTDTAP VPIPTEHRAL RTVVENWLVF 01000101 LDPPHHTELR SLLTTEFSPS IVTGLRPRIA ELASALLDRL RAQRRPDLVE 01500151 GFAAPLPILV ISALLGIPEE DHTWLRANAV ALQEASTTRA RDGRGYARAE 02000201 AASQEFTRYF RREVDRRGGD DRDDLLTLLV RARDTGSPLS VDGIVGTCVH 02500251 LLTAGHETTT NFLAKAVLTL RAHRDVLDEL RTTPESTPAA VEELMRYDPP 03000301 VQAVTRWAYE DIRLGDHDIP RGSRVVALLG SANRDPARFP DPDVLDVHRA 03500351 AERQVGFGLG IHYCLGATLA RAEAEIGLRA LLDGIPALGR GAHEVEYADD 04000401 MVFHGPTRLL LDLPDAA

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 1.9Å

2z3t

CYP245A1 (P450StaP) WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

WT(100%)2Z3T 1.9Å_425aa2Z3U 2.4Å2WIV 2.5Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP246

>CYP246A1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MESPATQVDP ANSPLEPYHI YPEAKSCPVA KVGLWNGTPA HVFSGYEDVR 00500051 TVLQDRRFSS DSRRPNFTEL TPTLQSQAAA PPFVRTDNPD HRRLRGTIAR 01000101 EFLPKHIELL RPAIREIVQG VLDGLAETAP PQDMLEAFAV PVASATVFRL 01500151 LGIPAEDRAL LTRCVKGVVS AVGSEDEGAE VFRTLGEYIG GLVQDPSELP 02000201 EDSLIRRLVT GPYQEKQLTF HETIGVILML IVGGYDTTAS TISLSLVSYA 02500251 LQPEKFSVVH EHPERIPLLV EELLRYHTVS QLGLGRIATE DVEVGGVTVR 03000301 AGQMVVAALP LANRDESVFP NPDELDFDRP SVPHVGFGYG PHQCVGQALA 03500351 RVELQEAIPA VIRRLPGMRL ACALEDLPFR HDMATYGIHE LPMTW

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 1.7Å

6f0c

CYP246A1 (P450TxtC) WT

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

WT(100%)6F0B 2.8Å_395aa6F0C 1.7Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP248

>CYP2A1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTAFDPTDAD VRRDPYPSYH WLLRHDPVHR GAHRVWYVSR FADVRAVLGD 00500051 ERFARTGIRR FWTDLVGPGL LAEIVGDIIL FQDEPDHGRL RGVVGPAFSP 01000101 SALRRLEPVI AGTVDDLLRP ALARGAMDVV DELAYPLALR AVLGLLGLPA 01500151 ADWGAVGRWS RDVGRTLDRG ASAEDMRRGH AAIAEFADYV ERALARRRRE 02000201 GGEDLLALML DAHDRGLMSR NEIVSTVVTF IFTGHETVAS QVGNAVLSLL 02500251 AHPDQLDLLR RRPDLLAQAV EECLRYDPSV QSNTRQLDVD VELRGRRLRR 03000301 DDVVVVLAGA ANRDPRRYDR PDDFDIERDP VPSMSFGAGM RYCLGSYLAR 03500351 TQLRAAVAAL ARLPGLRLGC ASDALAYQPR TMFRGLASLP IAFTPGG

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 2.5Å

3buj

CYP248A1 (CalO2)

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

WT(100%)3BUJ 2.5Å_397aa

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP260

>CYP260A1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MADEKAPERE HNQGARADGE RSSGAARRVA AFAAALPRLT LHDDLHSVSS 00500051 MDFPLANLFF VPSEDATAFG RRLRAAAQQA PIVFDTAFGM PILLRKSHIT 01000101 TAYRDTATFS TRMFQAGILN GGLAAMQGDE HARMRRVYNM FFLPRAVSQY 01500151 EERFVRPISE QVVDRLAGKP RVDLLEDFAM ELPRRVIGEL FGFPAEKLHE 02000201 TDERVRAMLR GLVRMHDPAA VAESQRAYGE TLGLITEVVE RESRDTSDTL 02500251 LGEILRTLKA EHMDTIEASR QIVLSLILGG YETTSWLVAN TIHALLAHPD 03000301 TLARVRQDPS LLPAAIEEGM RWCPSSFGVL RMVERDVRLD DQALSAGTVV 03500351 CLAGIAGNYD ETAYPSPEVY DIDRKPLPAA NVFGGGAHFC VGAPLARMEA 04000401 RVGLQALLAR FPGLRAVPEE RPSFMYGAKD SVAHGPDKLP VLLH

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 2.7Å

5lib

CYP260A1 WT

PDBj 1.4Å

6f8a

CYP260A1 S276I

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

100% 5LIV 2.7Å_450aa
Mutation1aa6F85 2.1Å_S276N6F88 1.8Å6F8A 1.4Å_S276I6F8C 1.9Å
CYP260sB1(48%)5HIW 1.9Å_WT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP268 !!!G Insert!!!

>CYP2A1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MTGVIAERIG IMAVLTGESG TDRSGRPYDE IDLSSRAFWS GTAAERERSF 00500051 AVLRAERPVS WHPPVEDSLL PDPTDPGFWA VTRRADIVTV SRNNDVFLSG 01000101 HGVMFESIPA ELLEASQSFL AMDPPRHTKL RKLAHAALSP RQVRRIEDSI 01500151 KANAKAIVEE LRSAGSGCDF VDHCAKELPI RTLSDMMGIP ESERERMAHA 02000201 TDALVSWADP EFLNGRPALE VLLENQMYLH QVVGDLATQR RERPGDDLIS 02500251 SLVTAEVDGD RLEDAEVAAF FVLLSVAGND TTRQTISHTL RALTVFPDEK 03000301 FWLLEDFGHR IGTAVEEFIR WASPVMTFRR TAAADVELGG QTILAGEKVV 03500351 MFYPSGNWDT EAFDHPERLN LGRDPNPHVG FGGGGLHFCL GAHVARAQLR 04000401 AIFSELFRQL PGIQAGEPTY LAGNFVHAIR AMPCTF

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 2.0Å

6bld

CYP268A2

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP268sA2(79%)6BLD 2.0Å_WT

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP283

>CYP283A1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MDFDFFAAPQ QYRDAAAAHA GEHGAFYSDR GFWVLTTYDG IVDAFKDEGT 00500051 FTVGRVSAAE GAEEERWIPL TVEGREHTAW RQRLGAWFTP QRVRELTPSV 01000101 RAGARRRIEE FLDKGEVSFN EDFARPYVLD NLMTAVGWPP DAFDLLLAID 01500151 RAMIDSRSAP DPRVAAYGEL GLPALERFAR EHVARRRAEP ADDLTTASFG 02000201 WEIDGTPVSD DDRASLLCTL FLAGVDSTVN HLANAVQHLA HHEEDRRRFL 02500251 AAPEARPPAV EEFLRVNSCM YPGRQAATGG AGGVADRGDT VLLPLALANH 03000301 DPEVFPEPGR IDFGRPRNPH IAFGTGPHQC LGAAFARAQI LVALEEWHAL 03500351 VPDYAPHPGQ RATEPRFLRN SYDLRLVW

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 1.5Å

7abb

CYP283As

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP283sAs(79%)7ABB 1.5Å_WT7ABA 1.9Å_???

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--

CYP288

>CYP288A1---- 1234567890 1234567890 1234567890 1234567890 1234567890 ----0001 MIHNMETRCG SYHRATGILT GDDMTSDSTT ALSTAPETTS GGCPYGHGNP 00500051 DATGTPGTSH HGYEPFNMTN PFPAYEELRR EEPVMFDERI GYWVVTRYDD 01000101 IKATFDDWET FSSENAQAPV RKRGPQATKI MEEGGFTAYS GLSARIPPEH 01500151 TRIRAIAQKA FTPRRYKALE PDIRANVVAR LETMLKQGAP ADIVPALAYD 02000201 IPTITILTLI GADVSMVDTY KRWSDSRAAM TWGDLSDEEQ IPHAHNLVEY 02500251 WQECQRMVAD AHANGGDNLT ADLVRAQESG QEITDHEIAS LLYSLLFAGH 03000301 ETTTTLISNC FRVLLAHRDQ WEALIEDPKK IPAAIDEVLR YSGSIVGWRR 03500351 KALRDTEIGG QPIKKGDGVL LLMGSANRDE ARFDDGETFD ITRPNAREHL 04000401 SFGFGIHYCL GNMLAKLQAK ICLEEATRLV PSLELADDQS VEFRENLSFR 04500451 VPVSVPVTWS N

Alphafold2

.pdb

.fasta

Heme Docked

PDBj 1.7Å

5xjn

CYP288As (P450CREJ)

Alphafold2

.pdb

Alphafold2_ptm

.pdb

PDB

CYP288sA2(79%)5XJN 1.7Å_WT7CCF 2.8Å5GWE 2.0Å

Alphafold result (localcolabfold using AF2 parameters)spectrum b, rainbow_rev, maximum=100, minimum=50---- rotated & Center using White

TM-Score (---- vs ----)--