Scientific Output

Software

Q6 | CADEE | Micelle Maker | GPCR-ModSim | QligFEP

Crystal Structures

Crystal structures deposited with our work (60 total):

Adenosine A2A receptor in complex with chromone antagonists 4d (6ZDR) and 5d (6ZDV)

Serum paraoxonase 1, K192Q variant: 4Q1U, L69S/H115W/F222S variant: 6G82, L69G/H134R/F222S/T332S variant: 6GMU, L69G/H115W/H134R/F222S/T332S variant: 6H0A.

Potato epoxide hydrolase 1 variants: R-C1 4UHB, R-C1B1 4UFN, R-C1B1D33E6 4UFO, R-C1B1D33 4UFP, H300N 4Y9S.

Last common ancestors of Gram-negative bacteria beta-lactamase class A: GNCA W229D 4UHU, GNCA4 W229D/F290W 5FQI, GNCA W229D + TSA 5FQJ, GNCA4 W229D/F290W + TSA 5FQK, GNCA 5FQM, GNCA4 5FQQ.

Human Glycerol Dehydrogenase: Unliganded 6E8Y, binary complex with NAD 6E8Z, ternary complex 6E90.

Glucose oxidase mutant A2: 5NIT, 5NIW.

R. ruber ADH-A Y54G/L119Y variant: 5OD3, Y54G/F43T/L119Y/F282W variant: 6FG0.

Dihydrocoumarin hydrolase, AncDHCH1: 6C2C.

Crystal structures of chalcone isomerases engineered from ancestral inference: ancCC 5WKR, ancR1 5WKS, ancR2 5WL3, ancR3 5WL4, ancR5 5WL5, ancR7 5WL6, ancCHI* 5WL7, epR4 5WL8.

Crystal structure of Chalcone isomerase from Medicago Sativa with the G95T mutation: 6CJN and with the G95S mutation: 6CJO.

Pseudomonas aeruginosa arylsulfatase (PAS): G4 mutant 4CYR, G4 mutant in complex with phenylphosphonic acid 4CXS, G4 mutant in complex with 3-Br-phenylphosphonate 4CXU, G6 mutant 4CYS, G7 mutant 5AJ9, G9 mutant 4CXK

Pol2 Catalytic Domain of DNA Polymerase Epsilon: Pol2CORE-M644G in complex with DNA and an incoming nucleotide 6FWK, Pol2 catalytic domain of DNA polymerase epsilon carrying a P301R substitution 6G0A, Pol2 catalytic domain of DNA polymerase epsilon carrying a P301R substitution 6I8A.

VIM-2, Round 10 of a directed evolution trajectory: 6BM9.

Directed evolutionary changes in Kemp eliminase KE07: crystal 18 design Trp50Ala mutant 6C7H, crystal 19 round 5 6C7M, crystal 20 round 5 6C7T, crystal 21 round 5 6DKV, crystal 22 round 5 6C7V, crystal 23 round 6 6C8B, crystal 24 round 7 6CAI, crystal 25 round 7 6DC1, crystal 27 round 7-2 6CT3, and crystal 28 round 5 6DNJ.

EthR in complex with 2-(3-methylphenyl)-{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide: 6R1S, in complex with 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one: 6R1P.

AadA in complex with ATP, magnesium and streptomycin: 6FZB.

Structural Analysis of Plasmepsin 2 from Plasmodium falciparum complexed with a peptide-based inhibitor: 2R9B.