6GL3

Crystal structure of human Phosphatidylinositol 4-kinase III beta (PI4KIIIbeta) in complex with ligand 44

Summary for 6GL3

• Entry DOI: 10.2210/pdb6gl3/pdb
• Descriptor: Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta, (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide (3 entities in total)
• Functional Keywords: pi4k kinase, immunosuppressive, phosphoinositol 4-kinase iiibeta, transplantation, human mixed lymphocyte reaction, selectivity profile, binding mode, solubility, immune system
• Biological source: Homo sapiens (Human); More
• Total number of polymer chains: 2
• Total formula weight: 88387.95

Authors

Lammens, A.,Augustin, M.,Steinbacher, S.,Reuberson, J. (deposition date: 2018-05-22, release date: 2018-08-15, Last modification date: 2018-08-22)

• Primary citation: Reuberson, J.,Horsley, H.,Franklin, R.J.,Ford, D.,Neuss, J.,Brookings, D.,Huang, Q.,Vanderhoydonck, B.,Gao, L.J.,Jang, M.Y.,Herdewijn, P.,Ghawalkar, A.,Fallah-Arani, F.,Khan, A.R.,Henshall, J.,Jairaj, M.,Malcolm, S.,Ward, E.,Shuttleworth, L.,Lin, Y.,Li, S.,Louat, T.,Waer, M.,Herman, J.,Payne, A.,Ceska, T.,Doyle, C.,Pitt, W.,Calmiano, M.,Augustin, M.,Steinbacher, S.,Lammens, A.,Allen, R.; Discovery of a Potent, Orally Bioavailable PI4KIII beta Inhibitor (UCB9608) Able To Significantly Prolong Allogeneic Organ Engraftment in Vivo.; J. Med. Chem., 61:6705-6723, 2018; PubMed: 29952567; DOI: 10.1021/acs.jmedchem.8b00521

Experimental method

X-RAY DIFFRACTION (2.77 Å)