Research workbench
HCV polymerase in complex with a 1,5 benzodiazepine inhibitor
Analyse HCV polymerase in complex with a 1,5 benzodiazepine inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3CSO
- Type
- protein
- Length
- 1,121 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RNA-directed RNA polymerase
- EC
- 2.7.7.48
- UniProt
- O92972
- Ligands
- XNI
- Pockets
- 14 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | RNA-directed RNA polymerase (EC 2.7.7.48) | protein | 561 | 48% helix, 16% strand | O92972 |
| B | RNA-directed RNA polymerase (EC 2.7.7.48) | protein | 560 | 49% helix, 15% strand | O92972 |
Ligands and binding sites
- XNI · (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1160 | 0.81 | 0.82 | 81 | XNI |
| 2 | 1165 | 0.80 | 0.82 | 92 | XNI |
| 3 | 804 | 0.69 | 0.75 | 76 | empty |
| 4 | 190 | 0.49 | 0.76 | 25 | empty |
| 5 | 116 | 0.48 | 0.80 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 387 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3CSO · HCV Polymerase in complex with a 1,5 Benzodiazepine 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 O92972
- Elsewhere: RCSB PDB 3CSO · PDBe 3CSO · UniProt O92972
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