Structure of PDB 5u7d Chain C Binding Site BS01

Receptor Information
>5u7d Chain C (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNF
INNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELT
NYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMER
HHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFK
DLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYK
EFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLF
PKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand ID19F
InChIInChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
InChIKeyMYTWFJKBZGMYCS-NQIIRXRSSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[C@@H](CCCc4ccccc4)[C@@H](C)O)cc1OC
OpenEye OEToolkits 1.7.6Cc1c2n(c(n1)[C@@H](CCCc3ccccc3)[C@@H](C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC
CACTVS 3.370COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[CH](CCCc4ccccc4)[CH](C)O)cc1OC
ACDLabs 12.01O=C1c3c(nc(n3N=C(N1)Cc2ccc(OC)c(OC)c2)C(CCCc4ccccc4)C(O)C)C
OpenEye OEToolkits 1.7.6Cc1c2n(c(n1)C(CCCc3ccccc3)C(C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC
FormulaC27 H32 N4 O4
Name2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one;
BAY60-7550
ChEMBLCHEMBL370962
DrugBank
ZINCZINC000000596596
PDB chain5u7d Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u7d Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y655 L770 H773 T805 L809 I826 Y827 M847 L858 Q859 S861 F862 I866
Binding residue
(residue number reindexed from 1)		Y77 L192 H195 T227 L231 I248 Y249 M269 L280 Q281 S283 F284 I288
Annotation score1
Binding affinityMOAD: ic50=0.5nM
BindingDB: IC50=4.7nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5u7d, PDBe:5u7d, PDBj:5u7d
PDBsum5u7d
PubMed28574706
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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