7BK2

Crystal structure of CHK1-10pt-mutant complex with compound 44

Summary for 7BK2

• Entry DOI: 10.2210/pdb7bk2/pdb
• Related: 7bjd 7bje 7bjh 7bjj 7bjm 7bjo 7bjr 7bjx 7bk1
• Descriptor: Serine/threonine-protein kinase Chk1, 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, ... (4 entities in total)
• Functional Keywords: parkinson's disease, leucine-rich repeat kinase 2, lrrk2, checkpoint kinase 1, chk1, mutant, surrogate, kinase inhibitor, sbdd, transferase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 34586.61

Authors

Dokurno, P.,Surgenor, A.E.,Williamson, D.S. (deposition date: 2021-01-15, release date: 2021-07-07, Last modification date: 2024-01-31)

• Primary citation: Williamson, D.S.,Smith, G.P.,Mikkelsen, G.K.,Jensen, T.,Acheson-Dossang, P.,Badolo, L.,Bedford, S.T.,Chell, V.,Chen, I.J.,Dokurno, P.,Hentzer, M.,Newland, S.,Ray, S.C.,Shaw, T.,Surgenor, A.E.,Terry, L.,Wang, Y.,Christensen, K.V.; Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.; J.Med.Chem., 64:10312-10332, 2021; PubMed: 34184879; DOI: 10.1021/acs.jmedchem.1c00720

Experimental method

X-RAY DIFFRACTION (2 Å)