MolNFT v1 · #102383 · protein
Crystal structure of hepatitis C virus NS3 helicase inhibitor co- complex with compound 7 [[1-(3-chlorobenzyl)-1H-indol-3-YL]ACETIC acid]
4OK3 · Serine protease NS3: “Crystal structure of hepatitis C virus NS3 helicase inhibitor co- complex with compound 7…”. X-ray diffraction, 2 ligands (2SY, CA), 10 pockets (best druggability 0.83). MolNFT v1 #102383 on GenesisL1: 3D…
- PDB
- 4OK3
- Type
- protein
- Length
- 846 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine protease NS3
- UniProt
- K4KA16
- Ligands
- 2SY, CA
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine protease NS3 | protein | 426 | 34% helix, 20% strand | K4KA16 |
| B | Serine protease NS3 | protein | 420 | 30% helix, 21% strand | K4KA16 |
Ligands and binding sites
- 2SY · [1-(3-chlorobenzyl)-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
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1137 | 0.83 | 0.84 | 118 | empty |
| 2 | 250 | 0.72 | 0.87 | 37 | empty |
| 3 | 138 | 0.56 | 0.83 | 32 | empty |
| 4 | 173 | 0.46 | 0.75 | 24 | empty |
| 5 | 103 | 0.42 | 0.78 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1139 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4OK3 · Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 7… · 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 4OK3 · PDBe 4OK3 · UniProt K4KA16
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