Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase in complex with 2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4- hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro- 1LAMBDA~6~,2,4-benzothiadiazin-7-YL}OXY)ACETAMIDE

Structure

x-ray diffraction · 2 distinct chains · 49% helix, 15% strand (DSSP).

Ligands and binding sites

• 23E · (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid · ligand · 2 copies · chains A, B
• 8XV · 2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 7 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 930 Ų buried · 13 hydrogen bonds · protein-protein

Compared structures

• 5PZL · Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase in complex… · 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 Q9WMX2
• Elsewhere: RCSB PDB 5PZL · PDBe 5PZL · UniProt Q9WMX2