Brand  (β version)

PDB ID: 5VP1

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Ligands
Code Name Style Show Link
ZN Zinc ion PoSSuM
MG Magnesium ion PoSSuM
9GA N-{(1s)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1h-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide PoSSuM
Non-standard Residues
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Structure summary

Code : 5VP1   PDBj   RCSB PDB   PDBe
Header : Hydrolase/Hydrolase Inhibitor
Title : Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-B]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders
Release Data : 2017-12-27
Compound :
mol_id molecule chains synonym
1 cGMP-dependent 3',5'-cyclic phosphodiesterase A,B,C Cyclic GMP-stimulated phosphodiesterase,cGSPDE
ec: 3.1.4.17
fragment: UNP residues 322-663
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Baculovirus expression vector pFastBac1-HM  (taxid:274590)
gene: PDE2A
expression_system_strain: Sf9
Authors : Hoffman, I.D.
Keywords : Inhibitor, Phosphodiesterase, Brain-Pentrating, Cognitive Disorders, Hydrolase-Hydrolase Inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.8600 Å )
Citation :

Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders.

Mikami, S.,Kawasaki, M.,Ikeda, S.  et al.
(2017)  Chem. Pharm. Bull.  65 : 1058 - 1077

PubMed: 29093293
DOI: 10.1248/cpb.c17-00564

Reaction

Chain : A, B, C
UniProt : O00408 (PDE2A_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
a nucleoside 3',5'-cyclic phosphate + H2O = a nucleoside 5'- phosphate + H(+) 3.1.4.17 PubMed:15938621, PubMed:29392776, PubMed:9210593
left-to-right PubMed:9210593
3',5'-cyclic GMP + H2O = GMP + H(+) - PubMed:15938621, PubMed:29392776, PubMed:9210593
left-to-right PubMed:9210593
3',5'-cyclic AMP + H2O = AMP + H(+) - PubMed:15938621, PubMed:29392776, PubMed:9210593
left-to-right PubMed:9210593