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TitleIdentification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 8953-8972, Year 2019
Publish dateFeb 13, 2019 (structure data deposition date)
AuthorsMoslin, R. / Zhang, Y. / Wrobleski, S.T. / Lin, S. / Mertzman, M. / Spergel, S. / Tokarski, J.S. / Strnad, J. / Gillooly, K. / McIntyre, K.W. ...Moslin, R. / Zhang, Y. / Wrobleski, S.T. / Lin, S. / Mertzman, M. / Spergel, S. / Tokarski, J.S. / Strnad, J. / Gillooly, K. / McIntyre, K.W. / Zupa-Fernandez, A. / Cheng, L. / Sun, H. / Chaudhry, C. / Huang, C. / D'Arienzo, C. / Heimrich, E. / Yang, X. / Muckelbauer, J.K. / Chang, C. / Tredup, J. / Mulligan, D. / Xie, D. / Aranibar, N. / Chiney, M. / Burke, J.R. / Lombardo, L. / Carter, P.H. / Weinstein, D.S.
External linksJ. Med. Chem. / PubMed:31314518
MethodsX-ray diffraction
Resolution1.96 - 2.73 Å
Structure data

PDB-6nze:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-6nzf:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

PDB-6nzh:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

Chemicals

ChemComp-L8Y:
4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-L91:
6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide

ChemComp-L9A:
6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / JTK1

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