Research workbench
Structure of the HCV NS3/4A protease inhibitor CVS4819
Analyse Structure of the HCV NS3/4A protease inhibitor CVS4819 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2OC1
- Type
- protein
- Length
- 372 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hepatitis C virus
- UniProt
- Q9ELS8, Q9QP06
- Ligands
- HU2, ZN
- Pockets
- 2 · best druggability 0.59
Structure
x-ray diffraction · 4 distinct chains · 11% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hepatitis C virus | protein | 183 | 15% helix, 45% strand | Q9ELS8 |
| B | Hepatitis C virus | protein | 22 | 0% helix, 45% strand | Q9QP06 |
| C | Hepatitis C virus | protein | 151 | 10% helix, 51% strand | Q9ELS8 |
| D | Hepatitis C virus | protein | 16 | 0% helix, 56% strand | Q9QP06 |
Ligands and binding sites
- HU2 · (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-isopropyl-7-methyloct-4-enoyl]-L-leucyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)aceti C acid · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 115 | 0.59 | 0.85 | 26 | empty |
| 2 | 56 | 0.39 | 0.80 | 14 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1338 Ų buried · 33 hydrogen bonds · protein-protein
- C–D · 848 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 470 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 334 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 212 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 2OC1 · Structure of the HCV NS3/4A Protease Inhibitor CVS4819 · 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 Q9ELS8
- Every structure of UniProt Q9QP06
- Elsewhere: RCSB PDB 2OC1 · PDBe 2OC1 · UniProt Q9ELS8 · UniProt Q9QP06
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.