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TitleDiscovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 12526-12541, Year 2020
Publish dateFeb 23, 2020 (structure data deposition date)
AuthorsMa, B. / Bohnert, T. / Otipoby, K.L. / Tien, E. / Arefayene, M. / Bai, J. / Bajrami, B. / Bame, E. / Chan, T.R. / Humora, M. ...Ma, B. / Bohnert, T. / Otipoby, K.L. / Tien, E. / Arefayene, M. / Bai, J. / Bajrami, B. / Bame, E. / Chan, T.R. / Humora, M. / MacPhee, J.M. / Marcotte, D. / Mehta, D. / Metrick, C.M. / Moniz, G. / Polack, E. / Poreci, U. / Prefontaine, A. / Sheikh, S. / Schroeder, P. / Smirnakis, K. / Zhang, L. / Zheng, F. / Hopkins, B.T.
External linksJ. Med. Chem. / PubMed:32696648
MethodsX-ray diffraction
Resolution1.4 - 1.55 Å
Structure data

PDB-6vxq:
Bruton's tyrosine kinase in complex with compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-6w06:
Bruton's tyrosine kinase in complex with compound 6
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-6w07:
Bruton's tyrosine kinase in complex with compound 1
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-RQS:
N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide

ChemComp-HOH:
WATER

ChemComp-DTT:
2,3-DIHYDROXY-1,4-DITHIOBUTANE

ChemComp-S5M:
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

ChemComp-S9A:
~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / transferase / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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