Crystal structure of HCV NS3/4A D168A protease in complex with NR04-49

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 44% strand (DSSP).

Ligands and binding sites

• XSY · (1R,3R,5S)-bicyclo[3.1.0]hexan-3-yl [(2r,6s,12z,13as, 14ar,16as)-2-{[6-methoxy-3-(trifluoromethyl) quinoxalin-2-yl]oxy}-14A-{[(1-methylcyclopropyl) sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11, 13A,14,14A,15,16,16A-hexadecahydrocyclopropa[e]pyrrolo[1,2-A][1, 4]diazacyclopentadecin-6-yl]carbamate · 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

• 7L7O · Crystal structure of HCV NS3/4A D168A protease in complex with NR04-49 · 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 A8DG50
• Elsewhere: RCSB PDB 7L7O · PDBe 7L7O · UniProt A8DG50