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TitleStructure-based lead identification of ATP-competitive MK2 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 3818-3822, Year 2011
Publish dateMar 11, 2011 (structure data deposition date)
AuthorsBarf, T. / Kaptein, A. / Wilde, S. / Heijden, R. / Someren, R. / Demont, D. / Schultz-Fademrecht, C. / Versteegh, J. / Zeeland, M. / Seegers, N. ...Barf, T. / Kaptein, A. / Wilde, S. / Heijden, R. / Someren, R. / Demont, D. / Schultz-Fademrecht, C. / Versteegh, J. / Zeeland, M. / Seegers, N. / Kazemier, B. / Kar, B. / Hoek, M. / Roos, J. / Klop, H. / Smeets, R. / Hofstra, C. / Hornberg, J. / Oubrie, A.
External linksBioorg. Med. Chem. Lett. / PubMed:21565500
MethodsX-ray diffraction
Resolution2.09 - 3.2 Å
Structure data

PDB-3r1n:
MK3 kinase bound to Compound 5b
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-3r2b:
MK2 kinase bound to Compound 5b
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-3r2y:
MK2 kinase bound to Compound 1
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-3r30:
MK2 kinase bound to Compound 2
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

Chemicals

ChemComp-05B:
2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one

ChemComp-HOH:
WATER

ChemComp-MLI:
MALONATE ION

ChemComp-P4O:
2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

ChemComp-CD2:
1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Kinase domain with bound inhibitor / Kinase domain / phosphotransferase / TRANSFERASE-TRANSFERASE INHIBITOR complex

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