Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-4 (aj-65)

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 43% strand (DSSP).

Ligands and binding sites

• OM7 · (2r,6s,12z,13as,14ar,16as)-6-[(N-acetyl-L-isoleucyl) amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclo propyl)sulfonyl]-5,16-dioxo-1,2,3,6,7, 8,9,10,11,13A,14,15,16,16A-tetradecahydrocyclopropa[e]pyrrolo[1,2-A][1, 4]diazacycl opentadecine-14A(5H)-carboxamide · ligand · chains A
• ZN · Zinc ion · metal · chains A
• SO4 · Sulfate ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 4 copies · chains A

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Compared structures

• 6PJ2 · Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-4 (AJ-65) · 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 A0A0B4WYC6
• Elsewhere: RCSB PDB 6PJ2 · PDBe 6PJ2 · UniProt A0A0B4WYC6