7AW4

MerTK kinase domain with type 3 inhibitor from a DNA-encoded library

Summary for 7AW4

• Entry DOI: 10.2210/pdb7aw4/pdb
• Descriptor: Tyrosine-protein kinase Mer, 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide, CHLORIDE ION, ... (5 entities in total)
• Functional Keywords: tyrosine kinase, inhibitor, type3 kinase inhibitor, structure-based drug design, oncology, signaling protein
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 73486.91

Authors

Pflug, A.,Nissink, J.W.M.,Blackett, C.,Goldberg, K.,Hennessy, E.J.,Hardaker, E.,McCoull, W.,McMurray, L.,Collingwood, O.,Overman, R.,Preston, M.,Rawlins, P.,Rivers, E.,Schimpl, M.,Smith, P.,Underwood, E.,Truman, C.,Warwicker, J.,Winter, J.,Woodcock, S. (deposition date: 2020-11-06, release date: 2021-03-03, Last modification date: 2021-04-07)

• Primary citation: Nissink, J.W.M.,Bazzaz, S.,Blackett, C.,Clark, M.A.,Collingwood, O.,Disch, J.S.,Gikunju, D.,Goldberg, K.,Guilinger, J.P.,Hardaker, E.,Hennessy, E.J.,Jetson, R.,Keefe, A.D.,McCoull, W.,McMurray, L.,Olszewski, A.,Overman, R.,Pflug, A.,Preston, M.,Rawlins, P.B.,Rivers, E.,Schimpl, M.,Smith, P.,Truman, C.,Underwood, E.,Warwicker, J.,Winter-Holt, J.,Woodcock, S.,Zhang, Y.; Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.; J.Med.Chem., 64:3165-3184, 2021; PubMed: 33683117; DOI: 10.1021/acs.jmedchem.0c01904

Experimental method

X-RAY DIFFRACTION (1.98 Å)