HCV NS3/4A serine protease in complex with 6570

Structure

x-ray diffraction · 2 distinct chains · 12% helix, 45% strand (DSSP).

Ligands and binding sites

• 39W · (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide · ligand · 9 copies · chains A, D, B, F, C, E, G, H, J
• ZN · Zinc ion · metal · 9 copies · chains A, B, C, D, E, F, G, H, J
• CL · Chloride ion · ion · 4 copies · chains B, L, D, E, O, G

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Interfaces

44 interfaces between chains.

• J–U · 1238 Ų buried · 24 hydrogen bonds · protein-protein
• A–K · 1232 Ų buried · 29 hydrogen bonds · protein-protein
• B–L · 1229 Ų buried · 29 hydrogen bonds · protein-protein
• F–P · 1227 Ų buried · 24 hydrogen bonds · protein-protein
• H–T · 1225 Ų buried · 28 hydrogen bonds · protein-protein

Compared structures

• 4U01 · HCV NS3/4A serine protease in complex with 6570 · 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 A6N4J4
• Every structure of UniProt F0UY39
• Elsewhere: RCSB PDB 4U01 · PDBe 4U01 · UniProt A6N4J4 · UniProt F0UY39