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Structure paper

TitlePurine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 24, Page 2206-2211, Year 2014
Publish dateDec 6, 2013 (structure data deposition date)
AuthorsShi, Q. / Tebben, A. / Dyckman, A.J. / Li, H. / Liu, C. / Lin, J. / Spergel, S. / Burke, J.R. / McIntyre, K.W. / Olini, G.C. ...Shi, Q. / Tebben, A. / Dyckman, A.J. / Li, H. / Liu, C. / Lin, J. / Spergel, S. / Burke, J.R. / McIntyre, K.W. / Olini, G.C. / Strnad, J. / Surti, N. / Muckelbauer, J.K. / Chang, C. / An, Y. / Cheng, L. / Ruan, Q. / Leftheris, K. / Carter, P.H. / Tino, J. / De Lucca, G.V.
External linksBioorg. Med. Chem. Lett. / PubMed:24685542
MethodsX-ray diffraction
Resolution2.03 Å
Structure data

PDB-4nwm:
Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

Chemicals

ChemComp-2P5:
4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / KINASE / BTK / ATK / XLA / PSCTK1 / AGMX1 / AT / IMD1 / MGC126261 / MGC126262 BPK / TRANSFERASE-TRANSFERASE INHIBITOR complex

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