2025-07-19_00000211|ligand|9OBI

Room Temperature X-Ray Structure of HIV-1 Protease in Complex with Inhibitor GRL-075-24A; X-ray diffraction 1.70Å

Protein #1 99 residues (100% resolved)

Raw Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Canonical Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Non polymer #2 A1CAJ

InChI=1S/C38H50N2O8S/c1-27(2)25-40(49(43,44)30-18-16-29(45-3)17-19-30)26-33(41)32(23-28-11-6-5-7-12-28)39-37(42)48-36-15-10-20-38(36)21-22-47-35(24-38)31-13-8-9-14-34(31)46-4/h5-9,11-14,16-19,27,32-33,35-36,41H,10,15,20-26H2,1-4H3,(H,39,42)/t32-,33+,35-,36-,38-/m0/s1

InChI=1S/C38H50N2O8S/c1-27(2)25-40(49(43,44)30-18-16-29(45-3)17-19-30)26-33(41)32(23-28-11-6-5-7-12-28)39-37(42)48-36-15-10-20-38(36)21-22-47-35(24-38)31-13-8-9-14-34(31)46-4/h5-9,11-14,16-19,27,32-33,35-36,41H,10,15,20-26H2,1-4H3,(H,39,42)/t32-,33+,35-,36-,38-/m0/s1

SMILES: CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCC[C@@]23CCO[C@@H](C3)c4ccccc4OC)O)S(=O)(=O)c5ccc(cc5)OC

CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCC[C@@]23CCO[C@@H](C3)c4ccccc4OC)O)S(=O)(=O)c5ccc(cc5)OC

Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Biounit #3 homo-dimer

Biounit #4 homo-dimer

Reference