6DI3

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND

Summary for 6DI3

Related6di0
DescriptorTyrosine-protein kinase BTK, 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (3 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 weight32042.77
Authors
GARDBERG, A. (deposition date: 2018-05-22, 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 (2 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.24770.4%2.9%7.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6di3
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Molmil generated image of 6di3
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Molmil generated image of 6di3
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