Structure of PDB 6frd Chain B Binding Site BS02

Receptor Information
>6frd Chain B (length=331) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLL
LGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLY
RGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASG
NTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDMA
KHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQW
AMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFF
QKIVDACLQGMQWTVDRIKSNRAQWERVLET
Ligand information
Ligand IDE3Q
InChIInChI=1S/C27H34N2O4/c1-27(2)25(28-29(26(27)30)21-12-7-5-6-8-13-21)19-15-16-23(32-4)24(17-19)33-18-20-11-9-10-14-22(20)31-3/h9-11,14-17,21H,5-8,12-13,18H2,1-4H3
InChIKeyKQFIOHKLWWEPIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C
OpenEye OEToolkits 2.0.6CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccccc4OC)OC)C
FormulaC27 H34 N2 O4
Name1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one
ChEMBL
DrugBank
ZINC
PDB chain6frd Chain B Residue 1006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6frd Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-637
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V840 T841 M861 G873 Q874 F877
Binding residue
(residue number reindexed from 1)		V254 T255 M275 G287 Q288 F291
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6frd, PDBe:6frd, PDBj:6frd
PDBsum6frd
PubMed
UniProtQ8WQX9

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