MolNFT v1 · #183821 · protein
Crystal structure of SARS-cov-2 main protease (NSP5) in complex with compound 17
7O46 · 3C-like proteinase NSP5: “Crystal structure of SARS-cov-2 main protease (NSP5) in complex with compound 17”. X-ray diffraction, 1 ligand (V18), 2 pockets (best druggability 0.53). MolNFT v1 #183821 on GenesisL1: 3D structure…
- PDB
- 7O46
- Type
- protein
- Length
- 301 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase NSP5
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- V18
- Pockets
- 2 · best druggability 0.53
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase NSP5 (EC 3.4.22.69) | protein | 301 | 26% helix, 29% strand | P0DTD1 |
Ligands and binding sites
- V18 · 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 187 | 0.53 | 0.78 | 25 | V18 |
| 2 | 61 | 0.30 | 0.75 | 15 | empty |
Compared structures
- 7O46 · Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 · 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 7O46 · PDBe 7O46 · UniProt P0DTD1
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