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Structure paper

TitleElectrophilic fragment-based design of reversible covalent kinase inhibitors.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 135, Page 5298-5301, Year 2013
Publish dateFeb 28, 2013 (structure data deposition date)
AuthorsMiller, R.M. / Paavilainen, V.O. / Krishnan, S. / Serafimova, I.M. / Taunton, J.
External linksJ. Am. Chem. Soc. / PubMed:23540679
MethodsX-ray diffraction
Resolution2.6 - 3.1002 Å
Structure data

PDB-4jg6:
RSK2 CTD bound to 2-cyano-3-(1H-indazol-5-yl)acrylamide
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4jg7:
Structure of RSK2 CTD bound to 3-(3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl)-2-cyanoacrylamide
Method: X-RAY DIFFRACTION / Resolution: 3.0002 Å

PDB-4jg8:
Structure of RSK2 T493M CTD mutant bound to 2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-(3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl)acrylamide
Method: X-RAY DIFFRACTION / Resolution: 3.1002 Å

Chemicals

ChemComp-1LB:
(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-1LC:
(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide

ChemComp-1LE:
(2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Protein Kinase / Phosphorylation / Covalent Inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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