Structure of PDB 3sa4 Chain A Binding Site BS01

Receptor Information

>3sa4 Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: F72
• InChI: InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
• InChIKey: ZALSSBYFYBCJII-URLMMPGGSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: c1ccc(cc1)C[C@@H]([C@@H](C[N@](CC2CCCCC2)S(=O)(=O)c3ccc4c(c3)scn4)O)NC(=O)c5cccc(c5)O
  CACTVS 3.370: O[C@H](CN(CC1CCCCC1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5
  CACTVS 3.370: O[CH](CN(CC1CCCCC1)[S](=O)(=O)c2ccc3ncsc3c2)[CH](Cc4ccccc4)NC(=O)c5cccc(O)c5
  OpenEye OEToolkits 1.7.2: c1ccc(cc1)CC(C(CN(CC2CCCCC2)S(=O)(=O)c3ccc4c(c3)scn4)O)NC(=O)c5cccc(c5)O
  ACDLabs 12.01: O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CC3CCCCC3)S(=O)(=O)c4ccc5ncsc5c4
• Formula: C31 H35 N3 O5 S2
• Name: N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
• ZINC: ZINC000096174938
• PDB chain: 3sa4 Chain B Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sa4 Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): D25 G27 D29 D30 I50
• Binding residue (residue number reindexed from 1): D25 G27 D29 D30 I50
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D25 T26 G27
• Catalytic site (residue number reindexed from 1): D25 T26 G27

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3sa4, PDBe:3sa4, PDBj:3sa4
• PDBsum: 3sa4
• UniProt: O38732