2024-07-20_00000260|ligand|9B2H

HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group; X-ray diffraction 1.32Å

Protein #1 99 residues (100% resolved)

Raw Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Canonical Sequence ...

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Non polymer #2 A1AIH

InChI=1S/C31H44N2O8S/c1-21(2)19-33(42(36,37)25-14-12-24(38-4)13-15-25)20-27(34)26(18-23-9-6-5-7-10-23)32-31(35)41-29-17-22(3)40-30(29)28-11-8-16-39-28/h5-7,9-10,12-15,21-22,26-30,34H,8,11,16-20H2,1-4H3,(H,32,35)/t22-,26+,27-,28+,29+,30+/m1/s1

InChI=1S/C31H44N2O8S/c1-21(2)19-33(42(36,37)25-14-12-24(38-4)13-15-25)20-27(34)26(18-23-9-6-5-7-10-23)32-31(35)41-29-17-22(3)40-30(29)28-11-8-16-39-28/h5-7,9-10,12-15,21-22,26-30,34H,8,11,16-20H2,1-4H3,(H,32,35)/t22-,26+,27-,28+,29+,30+/m1/s1

SMILES: C[C@@H]1C[C@@H]([C@@H](O1)[C@@H]2CCCO2)OC(=O)N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O

C[C@@H]1C[C@@H]([C@@H](O1)[C@@H]2CCCO2)OC(=O)N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O

Non polymer #3 CL

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

SMILES: [Cl-]

[Cl-]

Non polymer #4 FMT

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

SMILES: C(=O)O

C(=O)O

Non polymer #5 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Biounit #1 homo-dimer

Reference