2025-03-15_00000058|ligand|8VC0

HIV-1 CA crosslinked pentamer in complex with GS-CA1; X-ray diffraction 3.46Å

Protein #1 231 residues (89% resolved)

Raw Sequence ...

PIVQNLQGQMVHQAISPRTLCCWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKARVL

Canonical Sequence ...

Non polymer #2 A1AAO

InChI=1S/C41H36ClF8N7O5S2/c1-40(2,63(3,59)60)11-10-22-4-7-24(25-8-9-28(42)33-36(25)56(17-30(45)46)54-39(33)55-64(61,62)23-5-6-23)34(51-22)29(14-19-12-20(43)15-21(44)13-19)52-31(58)18-57-37-32(35(53-57)38(47)48)26-16-27(26)41(37,49)50/h4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18H2,1-3H3,(H,52,58)(H,54,55)/t26-,27+,29-/m0/s1

InChI=1S/C41H36ClF8N7O5S2/c1-40(2,63(3,59)60)11-10-22-4-7-24(25-8-9-28(42)33-36(25)56(17-30(45)46)54-39(33)55-64(61,62)23-5-6-23)34(51-22)29(14-19-12-20(43)15-21(44)13-19)52-31(58)18-57-37-32(35(53-57)38(47)48)26-16-27(26)41(37,49)50/h4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18H2,1-3H3,(H,52,58)(H,54,55)/t26-,27+,29-/m0/s1

SMILES: CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O)(=O)C

CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O)(=O)C

Biounit #1 homo-pentamer

Biounit #2 homo-pentamer

Reference