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Structure paper

TitleHighly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 8973-8995, Year 2019
Publish dateFeb 14, 2019 (structure data deposition date)
AuthorsWrobleski, S.T. / Moslin, R. / Lin, S. / Zhang, Y. / Spergel, S. / Kempson, J. / Tokarski, J.S. / Strnad, J. / Zupa-Fernandez, A. / Cheng, L. ...Wrobleski, S.T. / Moslin, R. / Lin, S. / Zhang, Y. / Spergel, S. / Kempson, J. / Tokarski, J.S. / Strnad, J. / Zupa-Fernandez, A. / Cheng, L. / Shuster, D. / Gillooly, K. / Yang, X. / Heimrich, E. / McIntyre, K.W. / Chaudhry, C. / Khan, J. / Ruzanov, M. / Tredup, J. / Mulligan, D. / Xie, D. / Sun, H. / Huang, C. / D'Arienzo, C. / Aranibar, N. / Chiney, M. / Chimalakonda, A. / Pitts, W.J. / Lombardo, L. / Carter, P.H. / Burke, J.R. / Weinstein, D.S.
External linksJ. Med. Chem. / PubMed:31318208
MethodsX-ray diffraction
Resolution2.11 - 2.56 Å
Structure data

PDB-6nzp:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-6nzq:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

PDB-6nzr:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.56 Å

Chemicals

ChemComp-LB7:
6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-LB4:
6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide

ChemComp-LAJ:
N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / JTK1 / Pseudo Kinase / PSEUDOKINASE

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