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Structure paper

TitleDiscovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 133-140, Year 2020
Publish dateJun 3, 2019 (structure data deposition date)
AuthorsSu, D.S. / Qu, J. / Schulz, M. / Blackledge, C.W. / Yu, H. / Zeng, J. / Burgess, J. / Reif, A. / Stern, M. / Nagarajan, R. ...Su, D.S. / Qu, J. / Schulz, M. / Blackledge, C.W. / Yu, H. / Zeng, J. / Burgess, J. / Reif, A. / Stern, M. / Nagarajan, R. / Pappalardi, M.B. / Wong, K. / Graves, A.P. / Bonnette, W. / Wang, L. / Elkins, P. / Knapp-Reed, B. / Carson, J.D. / McHugh, C. / Mohammad, H. / Kruger, R. / Luengo, J. / Heerding, D.A. / Creasy, C.L.
External linksAcs Med. Chem. Lett. / PubMed:32071679
MethodsX-ray diffraction
Resolution1.19 - 1.59 Å
Structure data

PDB-6p6g:
Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-6p6k:
Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-6p7z:
Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-6paf:
Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.241 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-SAH:
S-ADENOSYL-L-HOMOCYSTEINE

ChemComp-LUP:
5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl)amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-L0J:
N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide

ChemComp-O41:
5-cyclopropyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide

ChemComp-O6A:
N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / methyltransferase / oncology / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex / methyltranserase / TRANSFERASE

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