Structure of PDB 3sa9 Chain B Binding Site BS01

Receptor Information

>3sa9 Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: A68
• InChI: InChI=1S/C29H43N3O6S/c1-7-21(4)28(30-22(5)33)29(35)31-26(17-23-11-9-8-10-12-23)27(34)19-32(18-20(2)3)39(36,37)25-15-13-24(38-6)14-16-25/h8-16,20-21,26-28,34H,7,17-19H2,1-6H3,(H,30,33)(H,31,35)/t21-,26-,27+,28-/m0/s1
• InChIKey: SMFNBADPJMISMS-PSRPIYIESA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CCC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C
  OpenEye OEToolkits 1.7.2: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C
  CACTVS 3.370: CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2
  CACTVS 3.370: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2
  ACDLabs 12.01: O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C)C(C)CC)Cc1ccccc1)c2ccc(OC)cc2
• Formula: C29 H43 N3 O6 S
• Name: N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide
• ZINC: ZINC000096174941
• PDB chain: 3sa9 Chain A Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sa9 Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): D25 A28 D30 I50 P81 V82 I84
• Binding residue (residue number reindexed from 1): D25 A28 D30 I50 P81 V82 I84
• 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:3sa9, PDBe:3sa9, PDBj:3sa9
• PDBsum: 3sa9
• UniProt: O38732