Structure of PDB 3sab Chain A Binding Site BS01

Receptor Information

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

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: F78
• InChI: InChI=1S/C33H36N2O6S/c1-41-29-17-19-30(20-18-29)42(39,40)35(21-9-14-25-10-4-2-5-11-25)24-32(37)31(22-26-12-6-3-7-13-26)34-33(38)27-15-8-16-28(36)23-27/h2-8,10-13,15-20,23,31-32,36-37H,9,14,21-22,24H2,1H3,(H,34,38)/t31-,32+/m0/s1
• InChIKey: SBQRBWXDIRCEEU-AJQTZOPKSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: COc1ccc(cc1)S(=O)(=O)[N@@](CCCc2ccccc2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O
  ACDLabs 12.01: O=S(=O)(N(CCCc1ccccc1)CC(O)C(NC(=O)c2cccc(O)c2)Cc3ccccc3)c4ccc(OC)cc4
  OpenEye OEToolkits 1.7.2: COc1ccc(cc1)S(=O)(=O)N(CCCc2ccccc2)CC(C(Cc3ccccc3)NC(=O)c4cccc(c4)O)O
  CACTVS 3.370: COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4
  CACTVS 3.370: COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4
• Formula: C33 H36 N2 O6 S
• Name: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide
• ZINC: ZINC000096174943
• PDB chain: 3sab Chain B Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sab 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 A28 D30 I50 P81 V82
• Binding residue (residue number reindexed from 1): D25 G27 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:3sab, PDBe:3sab, PDBj:3sab
• PDBsum: 3sab
• UniProt: O38732