Structure of PDB 3sa8 Chain B Binding Site BS01

Receptor Information

>3sa8 Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: K83
• InChI: InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
• InChIKey: QMZQZXVEFMMDKK-RRPNLBNLSA-N
• SMILES:
  CACTVS 3.370: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cccc(O)c3
  ACDLabs 12.01: O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(O)c1)Cc2ccccc2)c3ccc(OC)cc3
  OpenEye OEToolkits 1.7.2: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc3)OC
  OpenEye OEToolkits 1.7.2: CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc3)OC
  CACTVS 3.370: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3
• Formula: C28 H34 N2 O6 S
• Name: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide
• ChEMBL: CHEMBL457782
• ZINC: ZINC000040860173
• PDB chain: 3sa8 Chain A Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sa8 Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): D25 A28 D30 I50 P81 V82
• Binding residue (residue number reindexed from 1): D25 A28 D30 I50 P81 V82
• 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:3sa8, PDBe:3sa8, PDBj:3sa8
• PDBsum: 3sa8
• UniProt: O38732