MolNFT v1 · #191476 · protein
Crystal structure of SARS-cov-2 main protease A193S mutant in complex with nirmatrelvir
8E1Y: “Crystal structure of SARS-cov-2 main protease A193S mutant in complex with nirmatrelvir”. X-ray diffraction, 1 ligand (4WI). MolNFT v1 #191476 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 8E1Y
- Type
- protein
- Length
- 604 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- UniProt
- P0DTD1
- Ligands
- 4WI
Structure
x-ray diffraction · 2 distinct chains.
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | — | protein | 302 | — | P0DTD1 |
| B | — | protein | 302 | — | P0DTD1 |
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
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Compared structures
- 8E1Y · Crystal Structure of SARS-CoV-2 Main protease A193S mutant in complex with Nirmatrelvir · 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 P0DTD1
- Elsewhere: RCSB PDB 8E1Y · PDBe 8E1Y · UniProt P0DTD1
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