MolNFT v1 · #158630 · protein
Crystal structure of HCV NS3/4A protease in complex with compound 12
6NZV: “Crystal structure of HCV NS3/4A protease in complex with compound 12”. X-ray diffraction, 3 ligands (L9J, ZN, SO4), 2 pockets (best druggability 0.41). MolNFT v1 #158630 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6NZV
- Type
- protein
- Length
- 191 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HCV NS3/4A protease
- UniProt
- S4UY05
- Ligands
- L9J, ZN, SO4
- Pockets
- 2 · best druggability 0.41
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HCV NS3/4A protease | protein | 191 | 14% helix, 46% strand | S4UY05 |
Ligands and binding sites
- L9J · (1ar,5s,8s,9s,10r,22ar)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl) sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3, 6-dioxo-1,1A,3,4,5,6,9,10,18,19,20,21,22,22A-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10, 3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 52 | 0.41 | 0.82 | 16 | empty |
| 2 | 58 | 0.31 | 0.75 | 16 | empty |
Compared structures
- 6NZV · Crystal structure of HCV NS3/4A protease in complex with compound 12 · 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 S4UY05
- Elsewhere: RCSB PDB 6NZV · PDBe 6NZV · UniProt S4UY05
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