5VFI

Bruton's tyrosine kinase (BTK) with GDC-0853

Summary for 5VFI

DescriptorTyrosine-protein kinase BTK, 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, 1,2-ETHANEDIOL, ... (5 entities in total)
Functional Keywordsprotein kinase inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationCytoplasm Q06187
Total number of polymer chains1
Total molecular weight32951.75
Authors
Steinbacher, S.,Eigenbrot, C. (deposition date: 2017-04-07, release date: 2018-02-28, Last modification date: 2018-04-04)
Primary citation
Crawford, J.J.,Johnson, A.R.,Misner, D.L.,Belmont, L.D.,Castanedo, G.,Choy, R.,Coraggio, M.,Dong, L.,Eigenbrot, C.,Erickson, R.,Ghilardi, N.,Hau, J.,Katewa, A.,Kohli, P.B.,Lee, W.,Lubach, J.W.,McKenzie, B.S.,Ortwine, D.F.,Schutt, L.,Tay, S.,Wei, B.,Reif, K.,Liu, L.,Wong, H.,Young, W.B.
Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
J. Med. Chem., 61:2227-2245, 2018
PubMed: 29457982 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.7b01712
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.59 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.2232003.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 5vfi
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Molmil generated image of 5vfi
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Molmil generated image of 5vfi
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