Structure of PDB 6qgp Chain B Binding Site BS02

Receptor Information

>6qgp Chain B (length=332) Species: 5691 (Trypanosoma brucei)

VTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRL
LLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFL
YRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSAS
GNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDM
AKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQ
WAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPF
FQKIVDACLQGMQWTVDRIKSNRAQWERVLET

Ligand information

• Ligand ID: J2E
• InChI: InChI=1S/C24H34N2O3/c1-24(2)22(25-26(23(24)27)18-10-6-4-5-7-11-18)17-14-15-20(28-3)21(16-17)29-19-12-8-9-13-19/h14-16,18-19H,4-13H2,1-3H3
• InChIKey: MDEBQDIFTFRECC-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4CCCC4)OC)C
  CACTVS 3.385: COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
• Formula: C24 H34 N2 O3
• Name: 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
• ChEMBL: CHEMBL2171660
• ZINC: ZINC000095554250
• PDB chain: 6qgp Chain B Residue 1009

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qgp Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769
• Resolution: 1.942 Å
• Binding residue (original residue number in PDB): N825 V840 M861 G873 Q874
• Binding residue (residue number reindexed from 1): N240 V255 M276 G288 Q289
• Annotation score: 1
• Binding affinity: BindingDB: IC50=410nM

Enzymatic activity

• Enzyme Commision number: 3.1.4.-

Gene Ontology

Molecular Function

• GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
• GO:0008081 phosphoric diester hydrolase activity

Biological Process

• GO:0007165 signal transduction

External links

• PDB: RCSB:6qgp, PDBe:6qgp, PDBj:6qgp
• PDBsum: 6qgp
• UniProt: Q8WQX9