8GMC

CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine

Summary for 8GMC

• Entry DOI: 10.2210/pdb8gmc/pdb
• Descriptor: AP2-associated protein kinase 1, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, SULFATE ION, ... (4 entities in total)
• Functional Keywords: ap2 associated kinase 1, aak1, kinase, ligand inhibitor, transferase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 73472.21

Authors

Muckelbauer, J.K. (deposition date: 2023-03-24, release date: 2023-07-12, Last modification date: 2023-10-25)

• Primary citation: Dzierba, C.D.,Dasgupta, B.,Karageorge, G.,Kostich, W.,Hamman, B.,Allen, J.,Esposito, K.M.,Padmanabha, R.,Grace, J.,Lentz, K.,Morrison, J.,Morgan, D.,Easton, A.,Bourin, C.,Browning, M.R.,Rajamani, R.,Good, A.,Parker, D.D.,Muckelbauer, J.K.,Khan, J.,Camac, D.,Ghosh, K.,Halan, V.,Lippy, J.S.,Santone, K.S.,Denton, R.R.,Westphal, R.,Bristow, L.J.,Conway, C.M.,Bronson, J.J.,Macor, J.E.; Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.; Med.Chem.Res., :1-7, 2023; PubMed: 37362320; DOI: 10.1007/s00044-023-03079-x

Experimental method

X-RAY DIFFRACTION (2.5 Å)