Research workbench
Hepatitis C protease NS3-4A serine protease with ketoamide inhibitor SCH225724 bound
Analyse Hepatitis C protease NS3-4A serine protease with ketoamide inhibitor SCH225724… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2A4G
- Type
- protein
- Length
- 370 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS3 PROTEASE/HELICASE; NS4A peptide
- Ligands
- UNH, ZN
- Pockets
- 2 · best druggability 0.60
Structure
x-ray diffraction · 4 distinct chains · 11% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS3 PROTEASE/HELICASE | protein | 181 | 15% helix, 45% strand | — |
| B | NS4A peptide | protein | 22 | 0% helix, 45% strand | — |
| C | NS3 PROTEASE/HELICASE | protein | 151 | 10% helix, 50% strand | — |
| D | NS4A peptide | protein | 16 | 0% helix, 50% strand | — |
Ligands and binding sites
- UNH · ({1-[1-carbamoyl-phenyl-methyl)-carbamoyl]-methyl}-aminooxalyl)-butylcarbamoyl)-3-methyl-butylcarbamoyl)-cyclohexyl-methyl)-carbamic acid isobutyl ester · 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 | 110 | 0.60 | 0.87 | 26 | empty |
| 2 | 76 | 0.35 | 0.76 | 21 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1268 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 844 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 453 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 322 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 211 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 2A4G · Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound · 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
- Elsewhere: RCSB PDB 2A4G · PDBe 2A4G
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