Structure of PDB 4jib Chain B Binding Site BS02

Receptor Information
>4jib Chain B (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFI
NNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTN
YLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERH
HFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKD
LQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKE
FFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFP
KAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDF
Ligand information
Ligand ID1L6
InChIInChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)
InChIKeyFSYSOQAXVZSDSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc(cc3)n4ccnc4C
OpenEye OEToolkits 1.7.6CCC(C)(C)c1c2c(n(n1)CCO)C(=O)NCC(=N2)c3ccc(cc3)n4ccnc4C
ACDLabs 12.01O=C1NCC(=Nc2c(nn(c12)CCO)C(C)(C)CC)c4ccc(n3ccnc3C)cc4
FormulaC23 H28 N6 O2
Name1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
ChEMBLCHEMBL2387140
DrugBank
ZINCZINC000095921182
PDB chain4jib Chain B Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jib Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, Part I: Transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		Q812 I826 Y827 F830 M847 L858 Q859 F862
Binding residue
(residue number reindexed from 1)		Q233 I247 Y248 F251 M268 L279 Q280 F283
Annotation score1
Binding affinityMOAD: ic50=45nM
BindingDB: IC50=45nM
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
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Biological Process
External links
PDB RCSB:4jib, PDBe:4jib, PDBj:4jib
PDBsum4jib
PubMed23582272
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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