MolNFT v1 · #159968 · protein
HCV NS3/4A protease domain of genotype 3A in complex with glecaprevir
6P6S · Non-structural protein 4A,SERINE protease NS3: “HCV NS3/4A protease domain of genotype 3A in complex with glecaprevir”. X-ray diffraction, 2 ligands (O31, ZN), 2 pockets (best druggability 0.36). MolNFT v1 #159968 on GenesisL1: 3D…
- PDB
- 6P6S
- Type
- protein
- Length
- 192 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-structural protein 4A,SERINE protease NS3
- EC
- 3.4.21.98, 3.6.1.15, 3.6.4.13
- UniProt
- Q81258
- Ligands
- O31, ZN
- Pockets
- 2 · best druggability 0.36
Structure
x-ray diffraction · 1 distinct chain · 11% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-structural protein 4A,SERINE protease NS3 (EC 3.4.21.98, 3.6.1.15, 3.6.4.13) | protein | 192 | 11% helix, 46% strand | Q81258 |
Ligands and binding sites
- O31 · (3ar,7s,10s,12r,21e,24ar)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl) sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3A,5,6,7,8,11,12,20,23,24A-dodecahydro-1H, 10H-9,12-methanocyclopenta[18,19][1,10,17,3, 6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · 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 | 61 | 0.36 | 0.79 | 17 | empty |
| 2 | 62 | 0.35 | 0.77 | 16 | empty |
Compared structures
- 6P6S · HCV NS3/4A protease domain of genotype 3a in complex with glecaprevir · 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 Q81258
- Elsewhere: RCSB PDB 6P6S · PDBe 6P6S · UniProt Q81258
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