Crystal structure of HCV NS3/4A wt protease in complex with 5172- linear (mk-5172 linear analogue)

Structure

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

Ligands and binding sites

• 5RS · ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxy-quinoxalin-2-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate · ligand · chains A
• ZN · Zinc ion · metal · chains A
• SO4 · Sulfate ion · ion · 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

• 5EQQ · Crystal structure of HCV NS3/4A WT protease in complex with 5172-Linear (MK-5172 linear… · 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 5EQQ · PDBe 5EQQ · UniProt C1KIK8