4D08

PDE2a catalytic domain in complex with a brain penetrant inhibitor

Summary for 4D08

• Entry DOI: 10.2210/pdb4d08/pdb
• Related: 4D09
• Descriptor: CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, ZINC ION, 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline, ... (5 entities in total)
• Functional Keywords: hydrolase, binding sites, catalytic domain, cyclic nucleotide phosphodiesterases, type 2, type 4, disease models, animal, drug evaluation, preclinical, phosphodiesterase 2 inhibitors, phosphodiesterase inhibitors, protein binding, structure-activity relationship
• Biological source: HOMO SAPIENS (HUMAN)
• Cellular location: Isoform PDE2A3: Cell membrane; Lipid-anchor. Isoform PDE2A2: Mitochondrion matrix. Isoform PDE2A1: Cytoplasm. Isoform 5: Mitochondrion (Probable): O00408
• Total number of polymer chains: 4
• Total formula weight: 167818.43

Authors

Buijnsters, P.,Andres, J.I.,DeAngelis, M.,Langlois, X.,Rombouts, F.,Sanderson, W.,Tresadern, G.,Trabanco, A.,VanHoof, G.,VanRoosbroeck, Y. (deposition date: 2014-04-24, release date: 2014-08-06, Last modification date: 2014-09-24)

• Primary citation: Buijnsters, P.,De Angelis, M.,Langlois, X.,Rombouts, F.J.R.,Sanderson, W.,Tresadern, G.,Ritchie, A.,Trabanco, A.A.,Vanhoof, G.,Roosbroeck, Y.V.,Andres, J.; Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.; Acs Med.Chem.Lett., 5:1049-, 2014; PubMed: 25221665; DOI: 10.1021/ML500262U

Experimental method

X-RAY DIFFRACTION (1.9 Å)