Research workbench
Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: convergence of structure-based drug design and X-ray crystallographic study
Analyse Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2O5D
- Type
- protein
- Length
- 1,120 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HCV
- EC
- 2.7.7.48
- UniProt
- P26663
- Ligands
- VR1
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HCV (EC 2.7.7.48) | protein | 559 | 49% helix, 16% strand | P26663 |
| B | HCV (EC 2.7.7.48) | protein | 561 | 49% helix, 16% strand | P26663 |
Ligands and binding sites
- VR1 · (2S)-2-({(5Z)-5-[(5-ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)-2-(4-fluorophenyl)-N-[(4-nitrophenyl)sulfonyl]acetamide · ligand · 2 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1095 | 0.80 | 0.82 | 84 | empty |
| 2 | 1037 | 0.80 | 0.81 | 82 | empty |
| 3 | 1101 | 0.76 | 0.79 | 59 | empty |
| 4 | 112 | 0.50 | 0.81 | 20 | empty |
| 5 | 108 | 0.48 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 546 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 2O5D · Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors… · 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 2O5D · PDBe 2O5D · UniProt P26663
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