Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (aj-71)

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 44% strand (DSSP).

Ligands and binding sites

• GKG · 1,1,1-trifluoro-2-methylpropan-2-yl [(2r,6s,12z,13as, 14ar,16as)-2-[(7-methoxy-3-methylquinoxalin-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 · 4 copies · chains A
• GOL · Glycerol · additive · 5 copies · chains A

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

Pockets

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

Compared structures

• 6DIW · Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (AJ-71) · 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 6DIW · PDBe 6DIW · UniProt A0A0B4WYC6