7T79

CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND AKA DIETHYL {[3-(3-{[5-(AZETIDINE-1-CARBON YL)PYRAZIN-2-YL]OXY}-5-(PROPAN-2-YLOXY)BENZAMIDO)-1H- PYRAZOL-1-YL]METHYL}PHOSPHONATE

Summary for 7T79

• Entry DOI: 10.2210/pdb7t79/pdb
• Descriptor: Isoform 2 of Hexokinase-4, diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate, alpha-D-glucopyranose, ... (4 entities in total)
• Functional Keywords: transferase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 105904.03

Authors

Muckelbauer, J.K. (deposition date: 2021-12-14, release date: 2022-03-02, Last modification date: 2024-02-28)

• Primary citation: Shi, Y.,Wang, Y.,Meng, W.,Brigance, R.P.,Ryono, D.E.,Bolton, S.,Zhang, H.,Chen, S.,Smirk, R.,Tao, S.,Tino, J.A.,Williams, K.N.,Sulsky, R.,Nielsen, L.,Ellsworth, B.,Wong, M.K.Y.,Sun, J.H.,Leith, L.W.,Sun, D.,Wu, D.R.,Gupta, A.,Rampulla, R.,Mathur, A.,Chen, B.C.,Wang, A.,Fuentes-Catanio, H.G.,Kunselman, L.,Cap, M.,Zalaznick, J.,Ma, X.,Liu, H.,Taylor, J.R.,Zebo, R.,Jones, B.,Kalinowski, S.,Swartz, J.,Staal, A.,O'Malley, K.,Kopcho, L.,Muckelbauer, J.K.,Krystek Jr., S.R.,Spronk, S.A.,Marcinkeviciene, J.,Everlof, G.,Chen, X.Q.,Xu, C.,Li, Y.X.,Langish, R.A.,Yang, Y.,Wang, Q.,Behnia, K.,Fura, A.,Janovitz, E.B.,Pannacciulli, N.,Griffen, S.,Zinker, B.A.,Krupinski, J.,Kirby, M.,Whaley, J.,Zahler, R.,Barrish, J.C.,Robl, J.A.,Cheng, P.T.W.; Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).; J.Med.Chem., 65:4291-4317, 2022; PubMed: 35179904; DOI: 10.1021/acs.jmedchem.1c02110

Experimental method

X-RAY DIFFRACTION (2.4 Å)