Structure of PDB 9b2h Chain A Binding Site BS01

Receptor Information

>9b2h Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand information

• Ligand ID: A1AIH
• InChI: 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
• InChIKey: HNDYYNUFXXLWEK-LDAKCSIQSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1CC(C(O1)C2CCCO2)OC(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O
  CACTVS 3.385: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@@H](C)O[C@H]3[C@@H]4CCCO4
  OpenEye OEToolkits 2.0.7: 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
  ACDLabs 12.01: COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CC(C)OC1C1OCCC1
  CACTVS 3.385: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH](C)O[CH]3[CH]4CCCO4
• Formula: C31 H44 N2 O8 S
• Name: 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol
• PDB chain: 9b2h Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9b2h Design of substituted tetrahydrofuran derivatives for HIV-1 protease inhibitors: synthesis, biological evaluation, and X-ray structural studies.
• Resolution: 1.32 Å
• Binding residue (original residue number in PDB): D25 G27 D29 V32 G48 I50
• Binding residue (residue number reindexed from 1): D25 G27 D29 V32 G48 I50
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:9b2h, PDBe:9b2h, PDBj:9b2h
• PDBsum: 9b2h
• PubMed: 38973505
• UniProt: Q5RZ08