5KZ7

Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one

Summary for 5KZ7

• Entry DOI: 10.2210/pdb5kz7/pdb
• Related: 5KZ8
• Descriptor: Serine/threonine-protein kinase MARK2, 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one (2 entities in total)
• Functional Keywords: mark, serine/threonine-protein kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Cell membrane; Peripheral membrane protein: Q7KZI7
• Total number of polymer chains: 2
• Total formula weight: 80867.01

Authors

Su, H.P.,Munshi, S.K. (deposition date: 2016-07-23, release date: 2017-05-31, Last modification date: 2023-10-04)

Primary citation

Katz, J.D.,Haidle, A.,Childers, K.K.,Zabierek, A.A.,Jewell, J.P.,Hou, Y.,Altman, M.D.,Szewczak, A.,Chen, D.,Harsch, A.,Hayashi, M.,Warren, L.,Hutton, M.,Nuthall, H.,Su, H.P.,Munshi, S.,Stanton, M.G.,Davies, I.W.,Munoz, B.,Northrup, A.
Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.
Bioorg. Med. Chem. Lett., 27:114-120, 2017

PubMed Abstract: The initial structure activity relationships around an isoindoline uHTS hit will be described. Information gleaned from ligand co-crystal structures allowed for rapid refinements in both MARK potency and kinase selectivity. These efforts allowed for the identification of a compound with properties suitable for use as an in vitro tool compound for validation studies on MARK as a viable target for Alzheimer's disease.

PubMed: 27816515
DOI: 10.1016/j.bmcl.2016.08.068

Experimental method

X-RAY DIFFRACTION (3.2 Å)