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3S68
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BU of 3s68 by Molmil
Rat COMT in complex with SAM and Tolcapone at 1.85A, P3221, Rfree=22.0
分子名称: CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2011-05-25
公開日2012-02-01
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
3OE5
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BU of 3oe5 by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2010-08-12
公開日2011-03-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
3OZT
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BU of 3ozt by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing inhibitor - humanized form
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2010-09-27
公開日2011-03-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
3OZS
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BU of 3ozs by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, trifluoromethyl-imidazolyl-containing inhibitor - humanized form
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2010-09-27
公開日2011-03-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
5K0J
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BU of 5k0j by Molmil
Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ...
著者Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5K03
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BU of 5k03 by Molmil
Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine
分子名称: 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine, Catechol O-methyltransferase, POTASSIUM ION
著者Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5K0N
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BU of 5k0n by Molmil
Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole
分子名称: 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, ...
著者Ehler, A, Rodriguez-Sarmiento, R.M.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5K0C
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BU of 5k0c by Molmil
Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
分子名称: 1,2-ETHANEDIOL, 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
著者Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5K0G
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BU of 5k0g by Molmil
Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, Catechol O-methyltransferase, ...
著者Ehler, A, rodriguez-Sarmiento, R.M, Rudolph, M.G.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5K0B
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BU of 5k0b by Molmil
Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole
分子名称: 1,2-ETHANEDIOL, 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ...
著者Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5K0L
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BU of 5k0l by Molmil
Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ...
著者Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5K05
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BU of 5k05 by Molmil
Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole
分子名称: 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole, Catechol O-methyltransferase, SULFATE ION
著者Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5K0F
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BU of 5k0f by Molmil
Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ...
著者Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5K09
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BU of 5k09 by Molmil
Crystal Structure of COMT in complex with a thiazole ligand
分子名称: 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, PHOSPHATE ION, ...
著者Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
登録日2016-05-17
公開日2016-09-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
5PA0
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BU of 5pa0 by Molmil
humanized rat COMT in complex with 3-hydroxy-1-methyl-5-phenylpyridin-2-one
分子名称: 1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, ...
著者Ehler, A, Lerner, C, Rudolph, M.G.
登録日2016-10-19
公開日2017-11-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5P9X
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BU of 5p9x by Molmil
humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Lerner, C, Rudolph, M.G.
登録日2016-10-19
公開日2017-11-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5PA4
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BU of 5pa4 by Molmil
humanized rat COMT in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
分子名称: 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Ehler, A, Lerner, C, Rudolph, M.G.
登録日2016-10-19
公開日2017-11-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5P9T
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BU of 5p9t by Molmil
humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
分子名称: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, ...
著者Ehler, A, Buettelmann, B, Rudolph, M.G.
登録日2016-10-19
公開日2017-11-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5P9Z
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BU of 5p9z by Molmil
humanized rat COMT in complex with 6-(4-fluorophenyl)quinazolin-8-ol
分子名称: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 6-(4-fluorophenyl)quinazolin-8-ol, CHLORIDE ION, ...
著者Ehler, A, Lerner, C, Rudolph, M.G.
登録日2016-10-19
公開日2017-11-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5P9O
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BU of 5p9o by Molmil
humanized rat COMT in complex with 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, CHLORIDE ION, ...
著者Ehler, A, Lerner, C, Rudolph, M.G.
登録日2016-10-19
公開日2017-11-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5PA5
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BU of 5pa5 by Molmil
humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one
分子名称: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one, ACETATE ION, ...
著者Ehler, A, Lerner, C, Rudolph, M.G.
登録日2016-10-19
公開日2017-11-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5PA7
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BU of 5pa7 by Molmil
humanized rat COMT in complex with 6-bromo-3-chloroquinolin-8-ol
分子名称: 6-bromanyl-3-chloranyl-quinolin-8-ol, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Ehler, A, Lerner, C, Rudolph, M.G.
登録日2016-10-19
公開日2017-11-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Crystal Structure of a COMT complex
To be published
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