8FH4

Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

Summary for 8FH4

• Entry DOI: 10.2210/pdb8fh4/pdb
• Descriptor: Mitogen-activated protein kinase kinase kinase kinase 1, (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, SULFATE ION, ... (4 entities in total)
• Functional Keywords: inhibitor, hematopoietic, kinase, transferase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 4
• Total formula weight: 150354.33

Authors

McTigue, M.,Johnson, E.,Cronin, C. (deposition date: 2022-12-13, release date: 2023-04-05, Last modification date: 2023-10-25)

• Primary citation: Gallego, R.A.,Bernier, L.,Chen, H.,Cho-Schultz, S.,Chung, L.,Collins, M.,Del Bel, M.,Elleraas, J.,Costa Jones, C.,Cronin, C.N.,Edwards, M.,Fang, X.,Fisher, T.,He, M.,Hoffman, J.,Huo, R.,Jalaie, M.,Johnson, E.,Johnson, T.W.,Kania, R.S.,Kraus, M.,Lafontaine, J.,Le, P.,Liu, T.,Maestre, M.,Matthews, J.,McTigue, M.,Miller, N.,Mu, Q.,Qin, X.,Ren, S.,Richardson, P.,Rohner, A.,Sach, N.,Shao, L.,Smith, G.,Su, R.,Sun, B.,Timofeevski, S.,Tran, P.,Wang, S.,Wang, W.,Zhou, R.,Zhu, J.,Nair, S.K.; Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.; J.Med.Chem., 66:4888-4909, 2023; PubMed: 36940470; DOI: 10.1021/acs.jmedchem.2c02038

Experimental method

X-RAY DIFFRACTION (1.827 Å)