MolNFT v1 · #101605 · protein
Crystal structure of hepatis C virus protease (NS3) complexed with bms-650032 aka N-(tert-butoxycarbonyl)-3-me thyl-L-valyl-(4R)-4-((7- chloro-4-methoxy-1-ISOQUINOLINYL)O xy)-N-((1R,2S)-1- ((CYCLOPROPYLSULFONYL)CARBAMOYL)-2-vinylc yclopropyl)-L-prolinamide
4NWL · HCV NS3 1A protease: “Crystal structure of hepatis C virus protease (NS3) complexed with bms-650032 aka…”. X-ray diffraction, 2 ligands (2R9, ZN), 6 pockets (best druggability 0.50). MolNFT v1 #101605 on GenesisL1: 3D structure…
- PDB
- 4NWL
- Type
- protein
- Length
- 388 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HCV NS3 1A protease
- UniProt
- A8DG50
- Ligands
- 2R9, ZN
- Pockets
- 6 · best druggability 0.50
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HCV NS3 1A protease | protein | 194 | 13% helix, 44% strand | A8DG50 |
Ligands and binding sites
- 2R9 · N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 65 | 0.50 | 0.85 | 23 | empty |
| 2 | 57 | 0.42 | 0.81 | 17 | empty |
| 3 | 77 | 0.36 | 0.77 | 18 | empty |
| 4 | 98 | 0.34 | 0.73 | 20 | empty |
| 5 | 70 | 0.32 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 312 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4NWL · Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka… · 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 A8DG50
- Elsewhere: RCSB PDB 4NWL · PDBe 4NWL · UniProt A8DG50
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