MolNFT v1 · #96794 · protein
Crystal structure of HCV NS5B polymerase in complex with compound 12
4JU2 · Genome polyprotein: “Crystal structure of HCV NS5B polymerase in complex with compound 12”. X-ray diffraction, 2 ligands (1O0, MG), 12 pockets (best druggability 0.80). MolNFT v1 #96794 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4JU2
- Type
- protein
- Length
- 1,120 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
- 1O0, MG
- Pockets
- 12 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Genome polyprotein (EC 3.4.22.-, 3.4.21.98, 3.6.1.15, 3.6.4.13, 2.7.7.48) | protein | 560 | 48% helix, 15% strand | O92972 |
Ligands and binding sites
- 1O0 · 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- GOL · Glycerol · additive · 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 | 1107 | 0.80 | 0.82 | 88 | GOL |
| 2 | 1128 | 0.80 | 0.82 | 82 | GOL, MG |
| 3 | 162 | 0.55 | 0.80 | 20 | empty |
| 4 | 190 | 0.49 | 0.76 | 27 | 1O0 |
| 5 | 114 | 0.46 | 0.79 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 993 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4JU2 · Crystal structure of hcv ns5b polymerase in complex with compound 12 · 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 4JU2 · PDBe 4JU2 · UniProt O92972
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