2025-12-20_00000237|ligand|9Q1C

Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor LR4-46; X-ray diffraction 1.94Å

Protein #1 99 residues (100% resolved)

Raw Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Canonical Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Non polymer #2 A1CNK

InChI=1S/C29H38F2N2O8S/c1-17(2)14-33(42(37,38)23-6-4-20(5-7-23)18(3)34)15-26(35)25(12-19-10-21(30)13-22(31)11-19)32-29(36)41-27-16-40-28-24(27)8-9-39-28/h4-7,10-11,13,17-18,24-28,34-35H,8-9,12,14-16H2,1-3H3,(H,32,36)/t18-,24+,25+,26-,27+,28-/m1/s1

InChI=1S/C29H38F2N2O8S/c1-17(2)14-33(42(37,38)23-6-4-20(5-7-23)18(3)34)15-26(35)25(12-19-10-21(30)13-22(31)11-19)32-29(36)41-27-16-40-28-24(27)8-9-39-28/h4-7,10-11,13,17-18,24-28,34-35H,8-9,12,14-16H2,1-3H3,(H,32,36)/t18-,24+,25+,26-,27+,28-/m1/s1

SMILES: C[C@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O

C[C@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O

Biounit #1 homo-dimer

Reference