Structure of PDB 3saa Chain B Binding Site BS01

Receptor Information

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

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 77F
• InChI: InChI=1S/C31H38N2O6S/c1-39-27-15-17-28(18-16-27)40(37,38)33(21-24-11-6-3-7-12-24)22-30(35)29(19-23-9-4-2-5-10-23)32-31(36)25-13-8-14-26(34)20-25/h2,4-5,8-10,13-18,20,24,29-30,34-35H,3,6-7,11-12,19,21-22H2,1H3,(H,32,36)/t29-,30+/m0/s1
• InChIKey: SYWUYTFGNQDWGW-XZWHSSHBSA-N
• SMILES:
  CACTVS 3.370: COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4
  OpenEye OEToolkits 1.7.2: COc1ccc(cc1)S(=O)(=O)[N@@](CC2CCCCC2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O
  CACTVS 3.370: COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4
  OpenEye OEToolkits 1.7.2: COc1ccc(cc1)S(=O)(=O)N(CC2CCCCC2)CC(C(Cc3ccccc3)NC(=O)c4cccc(c4)O)O
  ACDLabs 12.01: O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(S(=O)(=O)c3ccc(OC)cc3)CC4CCCCC4
• Formula: C31 H38 N2 O6 S
• Name: N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
• ZINC: ZINC000096174942
• PDB chain: 3saa Chain B Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3saa Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D30 P81 V82
• Binding residue (residue number reindexed from 1): D25 G27 A28 D30 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:3saa, PDBe:3saa, PDBj:3saa
• PDBsum: 3saa
• UniProt: O38732