6DI9

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR

Summary for 6DI9

Related6di0 6di3 6di5
DescriptorTyrosine-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 Keywordslead optimization, fragment screening by x-ray, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight32126.95
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
PubMed: 30122225 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2018.07.008
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.25 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.215200.5%7.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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