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Structure paper

TitleDesign, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 11079-11097, Year 2016
Publish dateJun 20, 2016 (structure data deposition date)
AuthorsCowen, S.D. / Russell, D. / Dakin, L.A. / Chen, H. / Larsen, N.A. / Godin, R. / Throner, S. / Zheng, X. / Molina, A. / Wu, J. ...Cowen, S.D. / Russell, D. / Dakin, L.A. / Chen, H. / Larsen, N.A. / Godin, R. / Throner, S. / Zheng, X. / Molina, A. / Wu, J. / Cheung, T. / Howard, T. / Garcia-Arenas, R. / Keen, N. / Pendleton, C.S. / Pietenpol, J.A. / Ferguson, A.D.
External linksPubMed:28002961
MethodsX-ray diffraction
Resolution1.93 - 2.72 Å
Structure data

PDB-5kjk:
SMYD2 in complex with AZ370
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-5kjl:
SMYD2 in complex with AZ378
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-5kjm:
SMYD2 in complex with AZ931
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-5kjn:
SMYD2 in complex with AZ506
Method: X-RAY DIFFRACTION / Resolution: 2.72 Å

Chemicals

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-BU3:
(R,R)-2,3-BUTANEDIOL

ChemComp-6T1:
2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-6TM:
6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide

ChemComp-NA:
Unknown entry

ChemComp-6TL:
5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / SMYD2 / histone methyltransferase / inhibitor / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANFERASE

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