6BFA

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553

Summary for 6BFA

• Entry DOI: 10.2210/pdb6bfa/pdb
• Related: 4ONA 4TZR 4WG5
• Descriptor: Calmodulin-domain protein kinase 1, 1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol (3 entities in total)
• Functional Keywords: bumped kinase inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Toxoplasma gondii
• Total number of polymer chains: 1
• Total formula weight: 55616.36

Authors

Merritt, E.A. (deposition date: 2017-10-26, release date: 2017-12-06, Last modification date: 2024-04-03)

• Primary citation: Vidadala, R.S.,Rivas, K.L.,Ojo, K.K.,Hulverson, M.A.,Zambriski, J.A.,Bruzual, I.,Schultz, T.L.,Huang, W.,Zhang, Z.,Scheele, S.,DeRocher, A.E.,Choi, R.,Barrett, L.K.,Siddaramaiah, L.K.,Hol, W.G.,Fan, E.,Merritt, E.A.,Parsons, M.,Freiberg, G.,Marsh, K.,Kempf, D.J.,Carruthers, V.B.,Isoherranen, N.,Doggett, J.S.,Van Voorhis, W.C.,Maly, D.J.; Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.; J. Med. Chem., 59:6531-6546, 2016; PubMed: 27309760; DOI: 10.1021/acs.jmedchem.6b00760

Experimental method

X-RAY DIFFRACTION (2.8 Å)