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Crystal structure of hepatitis C virus polymerase in complex with an allosteric inhibitor (compound 1)
Analyse Crystal structure of hepatitis C virus polymerase in complex with an allosteric… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2BRK
- Type
- protein
- Length
- 512 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RNA-directed RNA polymerase
- EC
- 2.7.7.48
- UniProt
- P26663
- Ligands
- CMF, MN
- Pockets
- 10 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | RNA-directed RNA polymerase (EC 2.7.7.48) | protein | 512 | 50% helix, 16% strand | P26663 |
Ligands and binding sites
- CMF · 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid · ligand · chains A
- MN · Manganese (II) ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 734 | 0.72 | 0.78 | 69 | MN |
| 2 | 189 | 0.50 | 0.77 | 24 | empty |
| 3 | 108 | 0.45 | 0.78 | 20 | CMF |
| 4 | 81 | 0.40 | 0.78 | 14 | empty |
| 5 | 77 | 0.37 | 0.77 | 18 | empty |
Compared structures
- 2BRK · Crystal structure of Hepatitis C virus polymerase in complex with an allosteric inhibitor… · 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 P26663
- Elsewhere: RCSB PDB 2BRK · PDBe 2BRK · UniProt P26663
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