Structure of PDB 3sa6 Chain A Binding Site BS01

Receptor Information

>3sa6 Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: F71
• InChI: InChI=1S/C29H33N3O6S2/c1-3-20(2)18-32(40(36,37)28-13-12-27(39-28)26-14-15-30-38-26)19-25(34)24(16-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)17-22/h4-15,17,20,24-25,33-34H,3,16,18-19H2,1-2H3,(H,31,35)/t20-,24-,25+/m0/s1
• InChIKey: NZSGTDKPVPLULN-KSNOWIBYSA-N
• SMILES:
  CACTVS 3.370: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4
  OpenEye OEToolkits 1.7.2: CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4
  OpenEye OEToolkits 1.7.2: CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4
  ACDLabs 12.01: O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)CC)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4
  CACTVS 3.370: CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4
• Formula: C29 H33 N3 O6 S2
• Name: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide
• ZINC: ZINC000096174940
• PDB chain: 3sa6 Chain B Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sa6 Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): D25 G27 D29 D30 I50 V82
• Binding residue (residue number reindexed from 1): D25 G27 D29 D30 I50 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:3sa6, PDBe:3sa6, PDBj:3sa6
• PDBsum: 3sa6
• UniProt: O38732