Structure of PDB 3sac Chain A Binding Site BS01

Receptor Information

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

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: AF8
• InChI: InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1
• InChIKey: YMMHVVLAGFSMTG-BJKOFHAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4
  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(s3)c4ccno4
  CACTVS 3.370: CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4
  ACDLabs 12.01: O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)C)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4
  CACTVS 3.370: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4
• Formula: C28 H31 N3 O6 S2
• Name: 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
• ZINC: ZINC000096174944
• PDB chain: 3sac Chain B Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sac 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 G27 D29 D30 G49 I50
• Binding residue (residue number reindexed from 1): D25 G27 D29 D30 G49 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:3sac, PDBe:3sac, PDBj:3sac
• PDBsum: 3sac
• UniProt: O38732