2025-06-14_00000243|ligand|9N0V

Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, KFA-027; X-ray diffraction 2.98Å

Protein #1 220 residues (100% resolved)

Raw Sequence ...

PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQG

Canonical Sequence ...

Non polymer #2 A1BUL

InChI=1S/C39H34ClF8N7O5S2/c1-36(2,61(3,57)58)15-14-21-10-11-22(23-12-13-26(40)30-32(23)55(19-37(41,42)43)52-35(30)53-62(4,59)60)31(49-21)27(16-20-8-6-5-7-9-20)50-28(56)18-54-34-29(33(51-54)39(46,47)48)24-17-25(24)38(34,44)45/h5-13,24-25,27H,16-19H2,1-4H3,(H,50,56)(H,52,53)/t24-,25+,27-/m0/s1

InChI=1S/C39H34ClF8N7O5S2/c1-36(2,61(3,57)58)15-14-21-10-11-22(23-12-13-26(40)30-32(23)55(19-37(41,42)43)52-35(30)53-62(4,59)60)31(49-21)27(16-20-8-6-5-7-9-20)50-28(56)18-54-34-29(33(51-54)39(46,47)48)24-17-25(24)38(34,44)45/h5-13,24-25,27H,16-19H2,1-4H3,(H,50,56)(H,52,53)/t24-,25+,27-/m0/s1

SMILES: CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2ccccc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C

CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2ccccc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C

Biounit #1 homo-hexamer

Biounit #2 homo-hexamer

Reference