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)

Summary for 4XUD

• Entry DOI: 10.2210/pdb4xud/pdb
• Related: 4XUC 4XUE
• Descriptor: Catechol O-methyltransferase, [1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid, MAGNESIUM ION, ... (6 entities in total)
• Functional Keywords: comt, catechol-o-methyltransferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Isoform Soluble: Cytoplasm. Isoform Membrane-bound: Cell membrane; Single-pass type II membrane protein; Extracellular side : P21964
• Total number of polymer chains: 1
• Total formula weight: 25184.98

Authors

Allison, T.,Wolkenberg, S.,Sanders, J.M.,Soisson, S.M. (deposition date: 2015-01-25, release date: 2015-04-15, Last modification date: 2023-09-27)

• Primary citation: 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.; Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).; Acs Med.Chem.Lett., 6:318-323, 2015; PubMed: 25815153; DOI: 10.1021/ml500502d

Experimental method

X-RAY DIFFRACTION (2.4 Å)