Discovery of bms-986144, a third generation, pan genotype NS3/4A protease inhibitor for the treatment of hepatitis C virus infection

Structure

x-ray diffraction · 1 distinct chain · 11% helix, 45% strand (DSSP).

Ligands and binding sites

• GXO · [1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S}, 18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4, 6}]nonadec-7-en-14-yl]carbamate · ligand · 4 copies · chains A, E, B, D
• ZN · Zinc ion · metal · 4 copies · chains A, B, D, E

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

Pockets

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

Interfaces

4 interfaces between chains.

• A–B · 737 Ų buried · 18 hydrogen bonds · protein-protein
• B–D · 296 Ų buried · 9 hydrogen bonds · protein-protein
• A–E · 209 Ų buried · 5 hydrogen bonds · protein-protein
• A–D · 136 Ų buried · 4 hydrogen bonds · protein-protein

Compared structures

• 7D5L · Discovery of BMS-986144, a Third Generation, Pan Genotype NS3/4A Protease Inhibitor for… · 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
• Elsewhere: RCSB PDB 7D5L · PDBe 7D5L