Structure of PDB 6b96 Chain B Binding Site BS02

Receptor Information
>6b96 Chain B (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STSLYKKAGFDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAI
LSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCY
LLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALY
SSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATD
LAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTT
RKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMP
IYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand IDCZV
InChIInChI=1S/C15H11ClF3N5/c16-13-21-11(10-7-20-24-12(10)22-13)23-14(5-6-14)8-1-3-9(4-2-8)15(17,18)19/h1-4,7H,5-6H2,(H2,20,21,22,23,24)
InChIKeyNFRLPPZMBPDGMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c21cnnc1nc(Cl)nc2NC4(c3ccc(cc3)C(F)(F)F)CC4
OpenEye OEToolkits 2.0.6c1cc(ccc1C2(CC2)Nc3c4cn[nH]c4nc(n3)Cl)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(cc1)C2(CC2)Nc3nc(Cl)nc4[nH]ncc34
FormulaC15 H11 Cl F3 N5
Name6-chloro-N-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL4216198
DrugBank
ZINC
PDB chain6b96 Chain B Residue 1003 [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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PDB6b96 The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		H656 T805 L809 I826 Q859 F862
Binding residue
(residue number reindexed from 1)		H87 T236 L240 I257 Q290 F293
Annotation score1
Binding affinityMOAD: Ki=14.3nM
BindingDB: Ki=14nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.
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:6b96, PDBe:6b96, PDBj:6b96
PDBsum6b96
PubMed29113762
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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