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Structure paper

Title3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 345-356, Year 2013
Publish dateNov 6, 2012 (structure data deposition date)
AuthorsSoth, M. / Hermann, J.C. / Yee, C. / Alam, M. / Barnett, J.W. / Berry, P. / Browner, M.F. / Frank, K. / Frauchiger, S. / Harris, S. ...Soth, M. / Hermann, J.C. / Yee, C. / Alam, M. / Barnett, J.W. / Berry, P. / Browner, M.F. / Frank, K. / Frauchiger, S. / Harris, S. / He, Y. / Hekmat-Nejad, M. / Hendricks, T. / Henningsen, R. / Hilgenkamp, R. / Ho, H. / Hoffman, A. / Hsu, P.Y. / Hu, D.Q. / Itano, A. / Jaime-Figueroa, S. / Jahangir, A. / Jin, S. / Kuglstatter, A. / Kutach, A.K. / Liao, C. / Lynch, S. / Menke, J. / Niu, L. / Patel, V. / Railkar, A. / Roy, D. / Shao, A. / Shaw, D. / Steiner, S. / Sun, Y. / Tan, S.L. / Wang, S. / Vu, M.D.
External linksJ. Med. Chem. / PubMed:23214979
MethodsX-ray diffraction
Resolution1.85 - 2.75 Å
Structure data

PDB-4hvd:
JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1,2,2-trimethyl-propyl)-amide
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-4hvg:
JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-2-hydroxy-1,2-dimethyl-propyl)-amide
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-4hvh:
JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((R)-2-hydroxy-1,2-dimethyl-propyl
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4hvi:
JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((R)-1-methyl-2-oxo-2-piperidin-1-yl-ethyl)-amide
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-PHU:
1-phenylurea

ChemComp-933:
2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

ChemComp-HOH:
WATER

ChemComp-19Q:
2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

ChemComp-19R:
2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

ChemComp-19S:
2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase Inhibitor / Kinase-Inhibitor Complex / Transferase-Transferase Inhibitor complex

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