6DI9

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR

Summary for 6DI9

Entry DOI	10.2210/pdb6di9/pdb
Related	6di0 6di3 6di5
Descriptor	Tyrosine-protein kinase BTK, 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE, ... (4 entities in total)
Functional Keywords	lead optimization, fragment screening by x-ray, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	32126.95
Authors	GARDBERG, A. (deposition date: 2018-05-23, release date: 2018-09-05)
Primary citation	Qiu, H.,Liu-Bujalski, L.,Caldwell, R.D.,Follis, A.V.,Gardberg, A.,Goutopoulos, A.,Grenningloh, R.,Head, J.,Johnson, T.,Jones, R.,Mochalkin, I.,Morandi, F.,Neagu, C.,Sherer, B. Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28:2939-2944, 2018 Cited by PubMed: 30122225 DOI: 10.1016/j.bmcl.2018.07.008 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.25 Å)

Structure validation