Research workbench
Crystal structure of SARS-cov-2 main protease in complex with PF07321332 in spacegroup P1211
Analyse Crystal structure of SARS-cov-2 main protease in complex with PF07321332 in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7VLP
- Type
- protein
- Length
- 602 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Replicase polyprotein 1A
- UniProt
- P0DTC1
- Ligands
- 4WI
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Replicase polyprotein 1A | protein | 303 | 25% helix, 29% strand | P0DTC1 |
| B | Replicase polyprotein 1A | protein | 299 | 27% helix, 30% strand | P0DTC1 |
Ligands and binding sites
- 4WI · (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 782 | 0.71 | 0.77 | 63 | empty |
| 2 | 296 | 0.57 | 0.77 | 53 | empty |
| 3 | 218 | 0.56 | 0.79 | 39 | empty |
| 4 | 208 | 0.52 | 0.77 | 26 | 4WI |
| 5 | 201 | 0.51 | 0.77 | 26 | 4WI |
Interfaces
1 interface between chains.
- A–B · 1058 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7VLP · Crystal structure of SARS-Cov-2 main protease in complex with PF07321332 in spacegroup… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P0DTC1
- Elsewhere: RCSB PDB 7VLP · PDBe 7VLP · UniProt P0DTC1
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