Crystal structure of HCV NS3/4A protease variant Y56H in complex with mk-5172

Structure

x-ray diffraction · 1 distinct chain · 13% helix, 46% strand (DSSP).

Ligands and binding sites

• SUE · (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide · ligand · 4 copies · chains A, B, C, D
• ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
• SO4 · Sulfate ion · ion · chains A, C

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

Pockets

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

Interfaces

4 interfaces between chains.

• A–B · 540 Ų buried · 7 hydrogen bonds · protein-protein
• A–C · 472 Ų buried · 8 hydrogen bonds · protein-protein
• B–C · 195 Ų buried · 3 hydrogen bonds · protein-protein
• A–D · 169 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 6C2M · Crystal structure of HCV NS3/4A protease variant Y56H in complex with MK-5172 · 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 C1KIK8
• Elsewhere: RCSB PDB 6C2M · PDBe 6C2M · UniProt C1KIK8