5EQY

Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65)

Summary for 5EQY

• Entry DOI: 10.2210/pdb5eqy/pdb
• Related: 5EQE 5EQP
• Descriptor: Choline kinase alpha, 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (3 entities in total)
• Functional Keywords: kinase, inhibitor, drug target, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Cytoplasm: P35790
• Total number of polymer chains: 2
• Total formula weight: 94576.19

Authors

Zhou, T.,Zhu, X.,Dalgarno, D.C. (deposition date: 2015-11-13, release date: 2016-01-06, Last modification date: 2023-09-27)

• Primary citation: Zech, S.G.,Kohlmann, A.,Zhou, T.,Li, F.,Squillace, R.M.,Parillon, L.E.,Greenfield, M.T.,Miller, D.P.,Qi, J.,Thomas, R.M.,Wang, Y.,Xu, Y.,Miret, J.J.,Shakespeare, W.C.,Zhu, X.,Dalgarno, D.C.; Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.; J.Med.Chem., 59:671-686, 2016; PubMed: 26700752; DOI: 10.1021/acs.jmedchem.5b01552

Experimental method

X-RAY DIFFRACTION (2.5 Å)