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Structure paper

TitleMitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 5053-5074, Year 2015
Publish dateNov 26, 2014 (structure data deposition date)
AuthorsGazzard, L. / Williams, K. / Chen, H. / Axford, L. / Blackwood, E. / Burton, B. / Chapman, K. / Crackett, P. / Drobnick, J. / Ellwood, C. ...Gazzard, L. / Williams, K. / Chen, H. / Axford, L. / Blackwood, E. / Burton, B. / Chapman, K. / Crackett, P. / Drobnick, J. / Ellwood, C. / Epler, J. / Flagella, M. / Gancia, E. / Gill, M. / Goodacre, S. / Halladay, J. / Hewitt, J. / Hunt, H. / Kintz, S. / Lyssikatos, J. / Macleod, C. / Major, S. / Medard, G. / Narukulla, R. / Ramiscal, J. / Schmidt, S. / Seward, E. / Wiesmann, C. / Wu, P. / Yee, S. / Yen, I. / Malek, S.
External linksJ. Med. Chem. / PubMed:25988399
MethodsX-ray diffraction
Resolution1.85 - 1.86 Å
Structure data

PDB-4rvk:
CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-4rvl:
CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-4rvm:
CHK1 kinase domain with diazacarbazole compound 19
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

Chemicals

ChemComp-3XK:
N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide

ChemComp-HOH:
WATER

ChemComp-3XL:
3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

ChemComp-3X7:
3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein kinase / phosphotransfer catalyst / TRANSFERASE-TRANSFERASE INHIBITOR complex

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