Co-crystal structure of lenacapavir bound to Q67H/N74D mutant of disulfide stabilized HIV-1 ca hexamer

Structure

x-ray diffraction · 1 distinct chain · 60% helix, 3% strand (DSSP).

Ligands and binding sites

• QNG · N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2, 2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bs,4ar)-5,5-difluoro-3-(trifluoromethyl)-3B,4,4A,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide · ligand · chains C
• CL · Chloride ion · ion · 4 copies · chains C
• IOD · Iodide ion · ion · chains C

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.

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

• 7RJ2 · Co-crystal structure of lenacapavir bound to Q67H/N74D mutant of disulfide stabilized… · the same entry in another collection · chain C against C, TM-score 1.00

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• Every structure of UniProt B6DRA0
• Elsewhere: RCSB PDB 7RJ2 · PDBe 7RJ2 · UniProt B6DRA0