Structure of PDB 3sa5 Chain B Binding Site BS01

Receptor Information

>3sa5 Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: A69
• InChI: InChI=1S/C33H33N3O5S2/c37-27-15-7-14-26(20-27)33(39)35-30(19-25-11-5-2-6-12-25)31(38)22-36(18-8-13-24-9-3-1-4-10-24)43(40,41)28-16-17-29-32(21-28)42-23-34-29/h1-7,9-12,14-17,20-21,23,30-31,37-38H,8,13,18-19,22H2,(H,35,39)/t30-,31+/m0/s1
• InChIKey: OLPAULVXKPQQPH-IOWSJCHKSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: c1ccc(cc1)CCCN(CC(C(Cc2ccccc2)NC(=O)c3cccc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5
  ACDLabs 12.01: O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CCCc3ccccc3)S(=O)(=O)c4ccc5ncsc5c4
  CACTVS 3.370: O[CH](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[CH](Cc4ccccc4)NC(=O)c5cccc(O)c5
  OpenEye OEToolkits 1.7.2: c1ccc(cc1)CCC[N@@](C[C@H]([C@H](Cc2ccccc2)NC(=O)c3cccc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5
  CACTVS 3.370: O[C@H](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5
• Formula: C33 H33 N3 O5 S2
• Name: N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
• ZINC: ZINC000096174939
• PDB chain: 3sa5 Chain B Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sa5 Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): D25 G27 A28 G48 I50 P81 I84
• Binding residue (residue number reindexed from 1): D25 G27 A28 G48 I50 P81 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:3sa5, PDBe:3sa5, PDBj:3sa5
• PDBsum: 3sa5
• UniProt: O38732