Crystallographic spike protein receptor binding domain (RBD)

PDB ID: 7A98

Wild type (WT)

RBD with human angiotensin converting-enzyme 2 (hACE2) bound, wild type

Code: 7A98_RBD_WT

RBD with human ACE2 bound, N501Y mutation

Code: 7A98_RBD_N501Y

Details

Spike protein RBD (Gromacs 2018.2, force field: CHARMM27):

7A98_RBD_WT: RBD with human ACE2 bound, wild type (5 ns, 1587488 atoms)

7A98_RBD_N501Y: RBD with human ACE2 bound, N501Y mutation (4 ns, 1587486 atoms)

PDB ID: 6M0J

WT spike RBD, in complex with hACE2

Code: 6M0J-WT

WT spike RBD, in complex with hACE2 (ZN)

Code: 6M0J-WT

Details

WT spike RBD, in complex with human ACE2 (Gromacs 2021.2, force field: CHARMM36):

6M0J-WT-1: Wild type spike RBD, in complex with hACE2 (100 ns, 713140 atoms)

6M0J-WT-2: Wild type spike RBD, in complex with hACE2 (100 ns, 713140 atoms)

6M0J-WT-3: Wild type spike RBD, in complex with hACE2 (100 ns, 713140 atoms)

6M0J-WT-4: Wild type spike RBD, in complex with hACE2 (100 ns, 713140 atoms)

6M0J-WT-5: Wild type spike RBD, in complex with hACE2 (100 ns, 713140 atoms)

6M0J-WT-6: Wild type spike RBD, in complex with hACE2 (100 ns, 713140 atoms)

WT spike RBD, in complex with human ACE2 (ZN) (Gromacs 2018.4, force field: CHARMM36):

6M0J-WT-7: Wild type spike RBD, in complex with hACE2 (ZN) (200 ns, 181146 atoms)

6M0J-WT-8: Wild type spike RBD, in complex with hACE2 (ZN) (200 ns, 181146 atoms)

6M0J-WT-9: Wild type spike RBD, in complex with hACE2 (ZN) (200 ns, 181146 atoms)

PDB ID: 6M17

WT spike RBD, in complex with hACE2

Code: 6M17

Details

WT spike RBD, in complex with human ACE2 (Gromacs 2018.2, force field: CHARMM27):

6M17_1: Wild type spike RBD, in complex with hACE2 (2 ns, 1061355 atoms)

6M17_2: Wild type spike RBD, in complex with hACE2 (2 ns, 1061355 atoms)

6M17_3: Wild type spike RBD, in complex with hACE2 (2 ns, 1061355 atoms)

PDB ID: 7MJN

Alpha B.1.1.7 variant

Alpha B.1.1.7 variant spike RBD, in complex with hACE2

Code: 7MJN

Details

Alpha B.1.1.7 variant spike RBD, in complex with hACE2 (Gromacs 2021.2, force field: CHARMM36):

7MJN: Alpha B.1.1.7 variant spike RBD, in complex with hACE2 (100 ns, 685797 atoms)

PDB ID: 7LO4

G485R mutation

G485R mutation spike RBD, in complex with hACE2

Code: 7LO4

Details

G485R mutation spike RBD, in complex with hACE2 (Gromacs 2021.2, force field: CHARMM36):

7LO4: G485R mutation spike RBD, in complex with hACE2 (100 ns, 705245 atoms)

PDB ID: 7NXC

Gamma P.1 variant

Gamma P1 variant spike RBD, in complex with hACE2

Code: 7NXC

Details

Gamma P1 variant spike RBD, in complex with hACE2 (Gromacs 2021.2, force field: CHARMM36):

7NXC: Gamma P1 variant spike RBD, in complex with hACE2 (100 ns, 685797 atoms)