MolNFT v1 · #102372 · protein
Crystal structure of hepatitis C virus NS3 helicase inhibitor co- complex with fragment 1 [(5-bromo-1H-indol-3-YL)ACETIC acid]
4OJQ · Serine protease NS3: “Crystal structure of hepatitis C virus NS3 helicase inhibitor co- complex with fragment 1…”. X-ray diffraction, 2 ligands (2SX, CA), 6 pockets (best druggability 0.83). MolNFT v1 #102372 on GenesisL1: 3D…
- PDB
- 4OJQ
- Type
- protein
- Length
- 860 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine protease NS3
- UniProt
- K4KA16
- Ligands
- 2SX, CA
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine protease NS3 | protein | 440 | 34% helix, 21% strand | K4KA16 |
| B | Serine protease NS3 | protein | 420 | 30% helix, 21% strand | K4KA16 |
Ligands and binding sites
- 2SX · (5-bromo-1H-indol-3-yl)acetic acid · ligand · chains A
- CA · Calcium 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1186 | 0.83 | 0.84 | 117 | empty |
| 2 | 271 | 0.72 | 0.86 | 45 | empty |
| 3 | 274 | 0.61 | 0.79 | 33 | empty |
| 4 | 194 | 0.46 | 0.75 | 24 | empty |
| 5 | 110 | 0.43 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1227 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4OJQ · Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Fragment 1… · 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 K4KA16
- Elsewhere: RCSB PDB 4OJQ · PDBe 4OJQ · UniProt K4KA16
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