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Structure paper

TitleStrategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors*.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 60, Page 17131-17137, Year 2021
Publish dateJun 16, 2020 (structure data deposition date)
AuthorsQuach, D. / Tang, G. / Anantharajan, J. / Baburajendran, N. / Poulsen, A. / Wee, J.L.K. / Retna, P. / Li, R. / Liu, B. / Tee, D.H.Y. ...Quach, D. / Tang, G. / Anantharajan, J. / Baburajendran, N. / Poulsen, A. / Wee, J.L.K. / Retna, P. / Li, R. / Liu, B. / Tee, D.H.Y. / Kwek, P.Z. / Joy, J.K. / Yang, W.Q. / Zhang, C.J. / Foo, K. / Keller, T.H. / Yao, S.Q.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:34008286
MethodsX-ray diffraction
Resolution2.3 - 2.723 Å
Structure data

PDB-7cc2:
Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.723 Å

PDB-7dt2:
Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-FVC:
[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid

ChemComp-HOH:
WATER

ChemComp-HJ9:
[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Tyrosine kinase Covalent inhibitor chronic myelogenous leukemia

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