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Structure paper

TitleLead identification of novel and selective TYK2 inhibitors.
Journal, issue, pagesEur. J. Med. Chem., Vol. 67, Page 175-187, Year 2013
Publish dateAug 3, 2012 (structure data deposition date)
AuthorsLiang, J. / Tsui, V. / Van Abbema, A. / Bao, L. / Barrett, K. / Beresini, M. / Berezhkovskiy, L. / Blair, W.S. / Chang, C. / Driscoll, J. ...Liang, J. / Tsui, V. / Van Abbema, A. / Bao, L. / Barrett, K. / Beresini, M. / Berezhkovskiy, L. / Blair, W.S. / Chang, C. / Driscoll, J. / Eigenbrot, C. / Ghilardi, N. / Gibbons, P. / Halladay, J. / Johnson, A. / Kohli, P.B. / Lai, Y. / Liimatta, M. / Mantik, P. / Menghrajani, K. / Murray, J. / Sambrone, A. / Xiao, Y. / Shia, S. / Shin, Y. / Smith, J. / Sohn, S. / Stanley, M. / Ultsch, M. / Zhang, B. / Wu, L.C. / Magnuson, S.
External linksEur. J. Med. Chem. / PubMed:23867602
MethodsX-ray diffraction
Resolution2 - 2.403 Å
Structure data

PDB-4gfm:
JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4gfo:
TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4gih:
Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4gmy:
JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.403 Å

PDB-4gvj:
Tyk2 (JH1) in complex with adenosine di-phosphate
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

Chemicals

ChemComp-0X2:
2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GOL:
GLYCEROL

ChemComp-0X5:
2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-MG:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / o-phosphotyrosine / TRANSFERASE-TRANSFERASE INHIBITOR complex / protein kinase / phosphotransfer catalyst / Tyrosine Kinase / Kinase / ATP Binding / Inhibitor / JAK2 / JH1 kinase domain / phosphotransferase / phosphorylation / HYDROLASE

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