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Structure paper

TitleDiscovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 10473-10496, Year 2023
Publish dateMar 27, 2023 (structure data deposition date)
AuthorsLeit, S. / Greenwood, J. / Carriero, S. / Mondal, S. / Abel, R. / Ashwell, M. / Blanchette, H. / Boyles, N.A. / Cartwright, M. / Collis, A. ...Leit, S. / Greenwood, J. / Carriero, S. / Mondal, S. / Abel, R. / Ashwell, M. / Blanchette, H. / Boyles, N.A. / Cartwright, M. / Collis, A. / Feng, S. / Ghanakota, P. / Harriman, G.C. / Hosagrahara, V. / Kaila, N. / Kapeller, R. / Rafi, S.B. / Romero, D.L. / Tarantino, P.M. / Timaniya, J. / Toms, A.V. / Wester, R.T. / Westlin, W. / Srivastava, B. / Miao, W. / Tummino, P. / McElwee, J.J. / Edmondson, S.D. / Masse, C.E.
External linksJ. Med. Chem. / PubMed:37427891
MethodsX-ray diffraction
Resolution1.71 - 1.87 Å
Structure data

PDB-8s98:
Crystal structure of the TYK2 pseudokinase domain in complex with compound 8
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-8s99:
Crystal structure of the TYK2 pseudokinase domain in complex with compound 11
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-8s9a:
Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

Chemicals

ChemComp-ZRU:
(8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-ZS3:
(8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ACT:
ACETATE ION

ChemComp-ZSB:
(8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / TYK2 / pseudokinase / JH2 / immunology

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