MolNFT v1 · #188303 · protein
Structure of SARS-cov-2 mpro omicron P132H in complex with nirmatrelvir (pf-07321332)
7TLL · 3C-like proteinase NSP5: “Structure of SARS-cov-2 mpro omicron P132H in complex with nirmatrelvir (pf-07321332)”. X-ray diffraction, 1 ligand (4WI), 7 pockets (best druggability 0.78). MolNFT v1 #188303 on GenesisL1: 3D structure…
- PDB
- 7TLL
- Type
- protein
- Length
- 605 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase NSP5
- EC
- 3.4.22.69
- UniProt
- P0DTC1
- Ligands
- 4WI
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase NSP5 (EC 3.4.22.69) | protein | 302 | 26% helix, 29% strand | P0DTC1 |
| B | 3C-like proteinase NSP5 (EC 3.4.22.69) | protein | 303 | 26% helix, 29% 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 | 922 | 0.78 | 0.80 | 87 | empty |
| 2 | 298 | 0.55 | 0.75 | 36 | empty |
| 3 | 290 | 0.55 | 0.76 | 40 | empty |
| 4 | 210 | 0.54 | 0.78 | 28 | 4WI |
| 5 | 207 | 0.53 | 0.78 | 28 | 4WI |
Interfaces
1 interface between chains.
- A–B · 1399 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7TLL · Structure of SARS-CoV-2 Mpro Omicron P132H in complex with Nirmatrelvir (PF-07321332) · 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 7TLL · PDBe 7TLL · UniProt P0DTC1
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