Structure of PDB 7a28 Chain A Binding Site BS01

Receptor Information
>7a28 Chain A (length=333) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRL
LLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFL
YRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSAS
GNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDM
AKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQ
WAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPF
FQKIVDACLQGMQWTVDRIKSNRAQWERVLETR
Ligand information
Ligand IDQWT
InChIInChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35)
InChIKeyJPXAIORZGBCHIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)C4(C)C
OpenEye OEToolkits 2.0.7CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCCCOc4ccc(cc4)c5[nH]nnn5)OC)C
FormulaC30 H38 N6 O4
Name1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one;
2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
ChEMBLCHEMBL2171452
DrugBank
ZINCZINC000095557067
PDB chain7a28 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7a28 Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617
Resolution1.89 Å
Binding residue
(original residue number in PDB)		N825 A837 V840 M861 Q874 F880
Binding residue
(residue number reindexed from 1)		N240 A252 V255 M276 Q289 F295
Annotation score1
Binding affinityBindingDB: IC50=49nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7a28, PDBe:7a28, PDBj:7a28
PDBsum7a28
PubMed
UniProtQ8WQX9

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