Structure of hepatitis C viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696

Structure

x-ray diffraction · 4 distinct chains · 12% helix, 48% strand (DSSP).

Ligands and binding sites

• HU4 · Tert-butyl {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]amino}carbonyl)-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-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

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–B · 1298 Ų buried · 32 hydrogen bonds · protein-protein
• C–D · 842 Ų buried · 15 hydrogen bonds · protein-protein
• A–C · 463 Ų buried · 3 hydrogen bonds · protein-protein
• B–D · 301 Ų buried · 7 hydrogen bonds · protein-protein
• B–C · 210 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (additive adduct, covalent ligand).

Compared structures

• 2OC7 · Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and… · 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 2OC7 · PDBe 2OC7 · UniProt Q9ELS8 · UniProt Q9QP06