6ZQZ
[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors
Summary for 6ZQZ
Entry DOI | 10.2210/pdb6zqz/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 | 4 |
Total formula weight | 167683.99 |
Authors | Tresadern, G.,Leonard, P.M. (deposition date: 2020-07-10, release date: 2020-11-04, 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: 33105987DOI: 10.1021/acs.jmedchem.0c01272 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.88 Å) |
Structure validation
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