6DI1

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND

Summary for 6DI1

Related6di0
DescriptorTyrosine-protein kinase BTK, 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (3 entities in total)
Functional Keywordslead optimization, fragment screening by x-ray, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological source Homo sapiens
Total number of polymer chains1
Total molecular weight31876.6
Authors
Jiang, X. (deposition date: 2018-05-22, release date: 2018-10-17, Last modification date: 2018-10-24)
Primary citation
Caldwell, R.,Liu-Bujalski, L.,Qiu, H.,Mochalkin, I.,Jones, R.,Neagu, C.,Goutopoulos, A.,Grenningloh, R.,Johnson, T.,Sherer, B.,Gardberg, A.,Follis, A.V.,Morandi, F.,Head, J.
Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Bioorg. Med. Chem. Lett., 28:3419-3424, 2018
PubMed: 30290988 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2018.09.033
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.1 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.1899 0.4% 3.3% 10.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6di1
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Molmil generated image of 6di1
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Molmil generated image of 6di1
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