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Structure paper

TitleMultiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT).
Journal, issue, pagesChembiochem, Vol. 21, Page 3417-3422, Year 2020
Publish dateApr 6, 2020 (structure data deposition date)
AuthorsCraven, G.B. / Affron, D.P. / Kosel, T. / Wong, T.L.M. / Jukes, Z.H. / Liu, C.T. / Morgan, R.M.L. / Armstrong, A. / Mann, D.J.
External linksChembiochem / PubMed:32659037
MethodsX-ray diffraction
Resolution1.65 - 1.7 Å
Structure data

PDB-6yl1:
Cdk2(F80C) with Covalent Adduct TK37 at F80C
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-6yl6:
Cdk2(F80C)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6ylk:
Cdk2(F80C) with Covalent Adduct TK22 at F80C
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

ChemComp-OWN:
methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate

ChemComp-HOH:
WATER

ChemComp-OY2:
methyl 4-ethyl-1-propanoyl-2,3-dihydroquinoxaline-6-carboxylate

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

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