5U9D

Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library

Summary for 5U9D

DescriptorTyrosine-protein kinase BTK, (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, ... (5 entities in total)
Functional Keywordsbrutons tyrosine kinase, btk, protein kinase, dna encoded library, proteros biostructures gmbh, antitumor protein
Biological sourceHomo sapiens (Human)
Cellular locationCytoplasm Q06187
Total number of polymer chains1
Total molecular weight32477.25
Authors
Cuozzo, J.W.,Centrella, P.A.,Gikunju, D.,Habeshian, S.,Hupp, C.D.,Keefe, A.D.,Sigel, E.,Soutter, H.H.,Thomson, H.A.,Zhang, Y.,Clark, M.A. (deposition date: 2016-12-16, release date: 2017-01-18, Last modification date: 2017-05-10)
Primary citation
Cuozzo, J.W.,Centrella, P.A.,Gikunju, D.,Habeshian, S.,Hupp, C.D.,Keefe, A.D.,Sigel, E.A.,Soutter, H.H.,Thomson, H.A.,Zhang, Y.,Clark, M.A.
Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library.
Chembiochem, 18:864-871, 2017
PubMed: 28056160 (PDB entries with the same primary citation)
DOI: 10.1002/cbic.201600573
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.33 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.152500.8%4.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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