Research workbench
Structure of NS3 complexed with a ketoamide inhibitor SCH491762
Analyse Structure of NS3 complexed with a ketoamide inhibitor SCH491762 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2OC0
- Type
- protein
- Length
- 370 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hepatitis C virus
- UniProt
- Q9ELS8, Q9QP06
- Ligands
- HU1, ZN
- Pockets
- 4 · best druggability 0.59
Structure
x-ray diffraction · 4 distinct chains · 11% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hepatitis C virus | protein | 181 | 15% helix, 45% strand | Q9ELS8 |
| B | Hepatitis C virus | protein | 22 | 0% helix, 45% strand | Q9QP06 |
| C | Hepatitis C virus | protein | 151 | 10% helix, 50% strand | Q9ELS8 |
| D | Hepatitis C virus | protein | 16 | 0% helix, 50% strand | Q9QP06 |
Ligands and binding sites
- HU1 · Tert-butyl {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]amino}carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, C
- BME · Beta-mercaptoethanol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 81 | 0.59 | 0.89 | 19 | empty |
| 2 | 63 | 0.41 | 0.81 | 21 | empty |
| 3 | 86 | 0.35 | 0.75 | 18 | empty |
| 4 | 52 | 0.26 | 0.74 | 16 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1316 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 860 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 449 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 322 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 227 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (additive adduct, covalent ligand).
Compared structures
- 2OC0 · Structure of NS3 complexed with a ketoamide inhibitor SCh491762 · 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 2OC0 · PDBe 2OC0 · UniProt Q9ELS8 · UniProt Q9QP06
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