MolNFT v1 · #72054 · protein
Crystal structure of HCV NS5B polymerase
3MWW · Genome polyprotein: “Crystal structure of HCV NS5B polymerase”. X-ray diffraction, 2 ligands (BIW, SO4), 15 pockets (best druggability 0.80). MolNFT v1 #72054 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3MWW
- Type
- protein
- Length
- 1,100 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Genome polyprotein
- EC
- 2.7.7.48
- UniProt
- O92972
- Ligands
- BIW, SO4
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Genome polyprotein (EC 2.7.7.48) | protein | 559 | 48% helix, 15% strand | O92972 |
| B | Genome polyprotein (EC 2.7.7.48) | protein | 541 | 46% helix, 13% strand | O92972 |
Ligands and binding sites
- BIW · 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1H-indole-6-carboxylic acid · ligand · chains B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1019 | 0.80 | 0.81 | 90 | SO4 |
| 2 | 885 | 0.79 | 0.81 | 79 | empty |
| 3 | 104 | 0.53 | 0.83 | 19 | empty |
| 4 | 88 | 0.53 | 0.84 | 20 | empty |
| 5 | 92 | 0.46 | 0.80 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1052 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 3MWW · Crystal structure of HCV NS5B polymerase · 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 3MWW · PDBe 3MWW · UniProt O92972
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