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Literature summary for 2.1.1.6 extracted from

  • Ellermann, M.; Lerner, C.; Burgy, G.; Ehler, A.; Bissantz, C.; Jakob-Roetne, R.; Paulini, R.; Allemann, O.; Tissot, H.; Gruenstein, D.; Stihle, M.; Diederich, F.; Rudolph, M.G.
    Catechol-O-methyltransferase in complex with substituted 3-deoxyribose bisubstrate inhibitors (2012), Acta Crystallogr. Sect. D, 68, 253-260.
    View publication on PubMed
Search for more literature for 2.1.1.6

Cloned(Commentary)

Cloned (Comment) Organism
-
 Rattus norvegicus

Crystallization (Commentary)

Crystallization (Comment) Organism
sitting drop vapour diffusion method Rattus norvegicus

Protein Variants

Protein Variants Comment Organism
M91I/Y95C active site humanized enzyme Rattus norvegicus

Inhibitors

Inhibitors Comment Organism Structure
4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid [(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl]-amide
-
 Rattus norvegicus
4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid [(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methylamino-purin-9-yl)-tetrahydro-furan-2-yl]-allyl]-amide
-
 Rattus norvegicus
9-[(5E)-3,5,6,7-tetradeoxy-3-fluoro-7-[5-(4-fluorophenyl)-2,3-dihydroxybenzamido]-beta-D-xylo-hept-5-enofuranosyl]-N6-methyladenine
-
 Rattus norvegicus
9-[(5E)-3,5,6,7-tetradeoxy-7-[5-(4-fluorophenyl)-2,3-dihydroxybenzamido]-3-methyl-beta-D-xylo-hept-5-enofuranosyl]-N6-propyladenine
-
 Rattus norvegicus
N-[(2E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
-
 Rattus norvegicus
N-[(2E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)-9H-purin-9-yl]tetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
-
 Rattus norvegicus
N-[(2E)-3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-2,3-dihydroxy-5-nitrobenzamide
-
 Rattus norvegicus
N-[(2E)-3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
-
 Rattus norvegicus
N-[(2E)-3-[(2R,3S,4R,5R)-5-(6-ethyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
-
 Rattus norvegicus
N-[(2E)-3-[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)-9H-purin-9-yl]-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
-
 Rattus norvegicus
N-[(2E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)-9H-purin-9-yl]-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
-
 Rattus norvegicus
N-[(2E)-3-[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-2,3-dihydroxy-5-nitrobenzamide
-
 Rattus norvegicus
N-[(2E)-3-[(2S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-2,3-dihydroxy-5-nitrobenzamide
-
 Rattus norvegicus

Metals/Ions

Metals/Ions Comment Organism Structure
Mg2+
-
 Rattus norvegicus

Organism

Organism UniProt Comment Textmining
Rattus norvegicus P22734 Z1-81
-

Purification (Commentary)

Purification (Comment) Organism
-
 Rattus norvegicus

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
benzene-1,2-diol + S-adenosyl-L-methionine
-
 Rattus norvegicus ? + S-adenosyl-L-homocysteine
-
 ?
L-dopa + S-adenosyl-L-methionine
-
 Rattus norvegicus ? + S-adenosyl-L-homocysteine
-
 ?

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.000009
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus N-[(2E)-3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-2,3-dihydroxy-5-nitrobenzamide
0.000011
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus N-[(2E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
0.000011
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus 9-[(5E)-3,5,6,7-tetradeoxy-3-fluoro-7-[5-(4-fluorophenyl)-2,3-dihydroxybenzamido]-beta-D-xylo-hept-5-enofuranosyl]-N6-methyladenine
0.000025
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus 9-[(5E)-3,5,6,7-tetradeoxy-7-[5-(4-fluorophenyl)-2,3-dihydroxybenzamido]-3-methyl-beta-D-xylo-hept-5-enofuranosyl]-N6-propyladenine
0.000026
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus N-[(2E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)-9H-purin-9-yl]tetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
0.000035
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus N-[(2E)-3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
0.00004
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus N-[(2E)-3-[(2S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-2,3-dihydroxy-5-nitrobenzamide
0.000043
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus N-[(2E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)-9H-purin-9-yl]-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
0.000082
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus N-[(2E)-3-[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)-9H-purin-9-yl]-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
0.000236
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus N-[(2E)-3-[(2R,3S,4R,5R)-5-(6-ethyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-4'-fluoro-4,5-dihydroxybiphenyl-3-carboxamide
0.001368
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid [(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl]-amide
0.001858
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid [(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methylamino-purin-9-yl)-tetrahydro-furan-2-yl]-allyl]-amide
0.028
-
 liver homogenate, substrate benzene-1,2-diol, pH 7.6, 37°C Rattus norvegicus N-[(2E)-3-[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]prop-2-en-1-yl]-2,3-dihydroxy-5-nitrobenzamide