9BHK

MerTK in complex with small molecule inhibitor 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide

This is a non-PDB format compatible entry.

Summary for 9BHK

• Entry DOI: 10.2210/pdb9bhk/pdb
• Descriptor: Tyrosine-protein kinase Mer, 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, CHLORIDE ION, ... (4 entities in total)
• Functional Keywords: transferase kinase atp competitive inhibitor, transferase-inhibitor complex, transferase/inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 38041.36

Authors

Jakob, C.G.,Gurbani, D.,Qiu, W. (deposition date: 2024-04-20, release date: 2024-10-09)

• Primary citation: Frey, R.R.,Jana, N.,Gorman, J.V.,Wang, J.,Smith, H.A.,Bromberg, K.D.,Thakur, A.,Doktor, S.Z.,Indulkar, A.S.,Jakob, C.G.,Upadhyay, A.K.,Qiu, W.,Manaves, V.,Gambino Jr., F.,Valentino, S.A.,Montgomery, D.,Zhou, Y.,Li, T.,Buchanan, F.G.,Ferguson, D.C.,Kurnick, M.D.,Kapecki, N.,Lai, A.,Michaelides, M.R.,Penning, T.D.; Discovery of Potent Azetidine-Benzoxazole MerTK Inhibitors with In Vivo Target Engagement.; J.Med.Chem., 2024; PubMed: 39350472; DOI: 10.1021/acs.jmedchem.4c01451

Experimental method

X-RAY DIFFRACTION (2.106 Å)