Structure of PDB 6fv9 Chain B Binding Site BS02

Receptor Information
>6fv9 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 IDE8H
InChIInChI=1S/C27H32N4O6/c1-36-21-8-7-17(15-22(21)37-2)26-19-5-3-4-6-20(19)27(35)31(28-26)18-11-13-29(14-12-18)25(34)16-30-23(32)9-10-24(30)33/h3-4,7-8,15,18-20H,5-6,9-14,16H2,1-2H3/t19-,20+/m0/s1
InChIKeyBLRZNXZBGGTDMQ-VQTJNVASSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[CH]5CC=CC[CH]25
CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[C@@H]5CC=CC[C@H]25
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)C(=O)CN5C(=O)CCC5=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)CN5C(=O)CCC5=O
FormulaC27 H32 N4 O6
Name1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
ChEMBLCHEMBL4566742
DrugBank
ZINC
PDB chain6fv9 Chain B Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6fv9 TbrPDEB1 structure with inhibitor NPD-007
Resolution2.48 Å
Binding residue
(original residue number in PDB)		M785 N825 A837 V840 M861 Q874 F877
Binding residue
(residue number reindexed from 1)		M200 N240 A252 V255 M276 Q289 F292
Annotation score1
Binding affinityBindingDB: Ki=21nM
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
View graph for
Biological Process
External links
PDB RCSB:6fv9, PDBe:6fv9, PDBj:6fv9
PDBsum6fv9
PubMed
UniProtQ8WQX9

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