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Structure paper

TitleHigh-Throughput Kinetic Analysis for Target-Directed Covalent Ligand Discovery.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 57, Page 5257-5261, Year 2018
Publish dateAug 4, 2017 (structure data deposition date)
AuthorsCraven, G.B. / Affron, D.P. / Allen, C.E. / Matthies, S. / Greener, J.G. / Morgan, R.M.L. / Tate, E.W. / Armstrong, A. / Mann, D.J.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:29480525
MethodsX-ray diffraction
Resolution1.6 - 1.83 Å
Structure data

PDB-5oo0:
Cdk2(WT) covalent adduct with D28 at C177
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5osj:
Cdk2(WT) with covalent adduct at C177
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-5osm:
Cdk2(F80C, C177A) with covalent adduct at C80
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

Chemicals

ChemComp-9YZ:
methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate

ChemComp-HOH:
WATER

ChemComp-AAK:
~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate

ChemComp-AEQ:
methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Covalent inhibitor / Cysteine modification / Kinase / Allosteric inhibitor

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