MolNFT v1 · #96442 · protein
Crystal structure of HCV NS5B polymerase in complex with compound 2
4JJS · Genome polyprotein: “Crystal structure of HCV NS5B polymerase in complex with compound 2”. X-ray diffraction, 2 ligands (1M9, MG), 12 pockets (best druggability 0.80). MolNFT v1 #96442 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4JJS
- Type
- protein
- Length
- 1,117 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Genome polyprotein
- EC
- 3.4.22.-, 3.4.21.98, 3.6.1.15, 3.6.4.13, 2.7.7.48
- UniProt
- O92972
- Ligands
- 1M9, MG
- Pockets
- 12 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Genome polyprotein (EC 3.4.22.-, 3.4.21.98, 3.6.1.15, 3.6.4.13, 2.7.7.48) | protein | 559 | 49% helix, 14% strand | O92972 |
| B | Genome polyprotein (EC 3.4.22.-, 3.4.21.98, 3.6.1.15, 3.6.4.13, 2.7.7.48) | protein | 558 | 48% helix, 15% strand | O92972 |
Ligands and binding sites
- 1M9 · 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1101 | 0.80 | 0.81 | 89 | MG |
| 2 | 1138 | 0.80 | 0.81 | 87 | MG |
| 3 | 129 | 0.53 | 0.81 | 19 | empty |
| 4 | 117 | 0.46 | 0.79 | 22 | empty |
| 5 | 106 | 0.44 | 0.78 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 988 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4JJS · Crystal structure of HCV NS5B polymerase in complex with COMPOUND 2 · 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 O92972
- Elsewhere: RCSB PDB 4JJS · PDBe 4JJS · UniProt O92972
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