Structure of PDB 3bhe Chain B Binding Site BS01

Receptor Information

>3bhe Chain B (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE))

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: BZN
• InChI: InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1
• InChIKey: DGURGFSAQIBQCO-FGZHOGPDSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)CN(CC1CNCC1COCc2ccccc2)S(=O)(=O)c3ccccc3
  CACTVS 3.341: CC(C)CN(C[CH]1CNC[CH]1COCc2ccccc2)[S](=O)(=O)c3ccccc3
  CACTVS 3.341: CC(C)CN(C[C@H]1CNC[C@@H]1COCc2ccccc2)[S](=O)(=O)c3ccccc3
  ACDLabs 10.04: O=S(=O)(c1ccccc1)N(CC(C)C)CC3CNCC3COCc2ccccc2
  OpenEye OEToolkits 1.5.0: CC(C)CN(C[C@H]1CNC[C@@H]1COCc2ccccc2)S(=O)(=O)c3ccccc3
• Formula: C23 H32 N2 O3 S
• Name: N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide;
  N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-isobutyl-benzene sulfonamide
• DrugBank: DB07505
• ZINC: ZINC000053683066
• PDB chain: 3bhe Chain B Residue 2501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bhe HIV-1 protease in complex with a three armed pyrrolidine derivative
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): D25 G27 A28 I47 G48 G49 I50
• Binding residue (residue number reindexed from 1): D25 G27 A28 I47 G48 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
• Enzyme Commision number: 2.7.7.-
  2.7.7.49: RNA-directed DNA polymerase.
  2.7.7.7: DNA-directed DNA polymerase.
  3.1.-.-
  3.1.13.2: exoribonuclease H.
  3.1.26.13: retroviral ribonuclease H.
  3.4.23.16: HIV-1 retropepsin.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3bhe, PDBe:3bhe, PDBj:3bhe
• PDBsum: 3bhe
• UniProt: P03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)