Structure of PDB 7a28 Chain B Binding Site BS01

Receptor Information
>7a28 Chain B (length=332) 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
FQKIVDACLQGMQWTVDRIKSNRAQWERVLET
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 B 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)		M785 V840 T841 Y845 M868 L870 Q874 F877
Binding residue
(residue number reindexed from 1)		M200 V255 T256 Y260 M283 L285 Q289 F292
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

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

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