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TitleSynthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 6, Page 318-323, Year 2015
Publish dateJan 25, 2015 (structure data deposition date)
AuthorsHarrison, S.T. / Poslusney, M.S. / Mulhearn, J.J. / Zhao, Z. / Kett, N.R. / Schubert, J.W. / Melamed, J.Y. / Allison, T.J. / Patel, S.B. / Sanders, J.M. ...Harrison, S.T. / Poslusney, M.S. / Mulhearn, J.J. / Zhao, Z. / Kett, N.R. / Schubert, J.W. / Melamed, J.Y. / Allison, T.J. / Patel, S.B. / Sanders, J.M. / Sharma, S. / Smith, R.F. / Hall, D.L. / Robinson, R.G. / Sachs, N.A. / Hutson, P.H. / Wolkenberg, S.E. / Barrow, J.C.
External linksAcs Med. Chem. Lett. / PubMed:25815153
MethodsX-ray diffraction
Resolution1.8 - 2.4 Å
Structure data

PDB-4xuc:
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd18 (1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4xud:
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid)
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-4xue:
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-43G:
1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one

ChemComp-MG:
Unknown entry

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-43H:
[1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid

ChemComp-43J:
2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one

Source
  • homo sapiens (human)
Keywordstransferase/transferase inhibitor / COMT / catechol-O-methyltransferase / transferase-transferase inhibitor complex

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