6ZND

[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors

Summary for 6ZND

Entry DOI	10.2210/pdb6znd/pdb
Descriptor	cGMP-dependent 3',5'-cyclic phosphodiesterase, ZINC ION, MAGNESIUM ION, ... (5 entities in total)
Functional Keywords	pde2a inhibitor, fep, sbdd, free energy perturbation, molecular dynamics, alzheimers disease, phosphodiesterase, molecular design, binding free energy, hydrolase
Biological source	Homo sapiens (Human)
Total number of polymer chains	2
Total formula weight	83839.03
Authors	Tresadern, G.,Leonard, P.M. (deposition date: 2020-07-06, release date: 2020-07-22, Last modification date: 2024-01-31)
Primary citation	Tresadern, G.,Velter, I.,Trabanco, A.A.,Van den Keybus, F.,Macdonald, G.J.,Somers, M.V.F.,Vanhoof, G.,Leonard, P.M.,Lamers, M.B.A.C.,Van Roosbroeck, Y.E.M.,Buijnsters, P.J.J.A. [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration. J.Med.Chem., 63:12887-12910, 2020 Cited by PubMed: 33105987 DOI: 10.1021/acs.jmedchem.0c01272 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.35 Å)

Structure validation