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Structure paper

Title2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases.
Journal, issue, pagesJ. Am. Chem. Soc., Year 2023
Publish dateOct 19, 2022 (structure data deposition date)
AuthorsChen, P. / Tang, G. / Zhu, C. / Sun, J. / Wang, X. / Xiang, M. / Huang, H. / Wang, W. / Li, L. / Zhang, Z.M. ...Chen, P. / Tang, G. / Zhu, C. / Sun, J. / Wang, X. / Xiang, M. / Huang, H. / Wang, W. / Li, L. / Zhang, Z.M. / Gao, L. / Yao, S.Q.
External linksJ. Am. Chem. Soc. / PubMed:36774655
MethodsX-ray diffraction
Resolution1.4640844632 - 2.4501342407 Å
Structure data

PDB-8h7b:
The crystal structure of human mcl1 kinase domain in complex with MCL1-M-EBA
Method: X-RAY DIFFRACTION / Resolution: 1.4640844632 Å

PDB-8h7f:
The crystal structure of human abl1 kinase domain in complex with abl1-B-EBA
Method: X-RAY DIFFRACTION / Resolution: 2.4501342407 Å

PDB-8h7h:
The crystal structure of human abl1 kinase domain in complex with abl1-A-EBA
Method: X-RAY DIFFRACTION / Resolution: 2.27789711576 Å

Chemicals

ChemComp-QHR:
7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-QEW:
1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea

ChemComp-QH9:
5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Complex / inhibitor / lysine

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