2025-12-20_00000233|ligand|9PYX

Crystal structure of WT HIV-1 protease (NL4-3) with inhibitor J02-30; X-ray diffraction 1.73Å

Protein #1 99 residues (100% resolved)

Raw Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Canonical Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Non polymer #2 A1CM5

InChI=1S/C31H42F2N2O8S/c1-4-20(5-2)16-35(44(39,40)25-8-6-22(7-9-25)19(3)36)17-28(37)27(14-21-12-23(32)15-24(33)13-21)34-31(38)43-29-18-42-30-26(29)10-11-41-30/h6-9,12-13,15,19-20,26-30,36-37H,4-5,10-11,14,16-18H2,1-3H3,(H,34,38)/t19-,26+,27+,28-,29+,30-/m1/s1

InChI=1S/C31H42F2N2O8S/c1-4-20(5-2)16-35(44(39,40)25-8-6-22(7-9-25)19(3)36)17-28(37)27(14-21-12-23(32)15-24(33)13-21)34-31(38)43-29-18-42-30-26(29)10-11-41-30/h6-9,12-13,15,19-20,26-30,36-37H,4-5,10-11,14,16-18H2,1-3H3,(H,34,38)/t19-,26+,27+,28-,29+,30-/m1/s1

SMILES: CCC(CC)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@@H](C)O

CCC(CC)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@@H](C)O

Biounit #1 homo-dimer

Reference