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Structure paper

TitleExploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Journal, issue, pagesSci Transl Med, Vol. 10, Year 2018
Publish dateJul 4, 2016 (structure data deposition date)
AuthorsWagner, F.F. / Benajiba, L. / Campbell, A.J. / Weiwer, M. / Sacher, J.R. / Gale, J.P. / Ross, L. / Puissant, A. / Alexe, G. / Conway, A. ...Wagner, F.F. / Benajiba, L. / Campbell, A.J. / Weiwer, M. / Sacher, J.R. / Gale, J.P. / Ross, L. / Puissant, A. / Alexe, G. / Conway, A. / Back, M. / Pikman, Y. / Galinsky, I. / DeAngelo, D.J. / Stone, R.M. / Kaya, T. / Shi, X. / Robers, M.B. / Machleidt, T. / Wilkinson, J. / Hermine, O. / Kung, A. / Stein, A.J. / Lakshminarasimhan, D. / Hemann, M.T. / Scolnick, E. / Zhang, Y.L. / Pan, J.Q. / Stegmaier, K. / Holson, E.B.
External linksSci Transl Med / PubMed:29515000
MethodsX-ray diffraction
Resolution2.4 - 2.85 Å
Structure data

PDB-5kpk:
Glycogen Synthase Kinase 3 beta Complexed with BRD0209
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5kpl:
Glycogen Synthase Kinase 3 beta Complexed with BRD0705
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-5kpm:
Glycogen Synthase Kinase 3 beta Complexed with BRD3731
Method: X-RAY DIFFRACTION / Resolution: 2.69 Å

PDB-5t31:
Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

Chemicals

ChemComp-6VK:
(4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

ChemComp-HOH:
WATER

ChemComp-6VL:
(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

ChemComp-6VM:
(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein kinase / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex / glycogen synthase 3 alpha beta mutant

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