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Structure paper

TitleAzole-based inhibitors of AKT/PKB for the treatment of cancer.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 1559-1564, Year 2010
Publish dateJan 5, 2010 (structure data deposition date)
AuthorsZeng, Q. / Allen, J.G. / Bourbeau, M.P. / Wang, X. / Yao, G. / Tadesse, S. / Rider, J.T. / Yuan, C.C. / Hong, F.T. / Lee, M.R. ...Zeng, Q. / Allen, J.G. / Bourbeau, M.P. / Wang, X. / Yao, G. / Tadesse, S. / Rider, J.T. / Yuan, C.C. / Hong, F.T. / Lee, M.R. / Zhang, S. / Lofgren, J.A. / Freeman, D.J. / Yang, S. / Li, C. / Tominey, E. / Huang, X. / Hoffman, D. / Yamane, H.K. / Fotsch, C. / Dominguez, C. / Hungate, R. / Zhang, X.
External linksBioorg. Med. Chem. Lett. / PubMed:20137943
MethodsX-ray diffraction
Resolution1.9 - 2 Å
Structure data

PDB-3l9l:
Crystal structure of pka with compound 36
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3l9m:
Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3l9n:
crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-L9L:
5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one

ChemComp-HOH:
WATER

ChemComp-L9M:
(2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine

ChemComp-L9N:
(2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / PKB / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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