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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
5P9Q
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BU of 5p9q 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, Jakob-Roetne, R, 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
5P9V
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BU of 5p9v by Molmil
humanized rat COMT in complex with 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one
分子名称: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, 6-(2-methylpyridin-3-yl)-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 (1.04 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5P9U
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BU of 5p9u by Molmil
humanized rat catechol O-methyltransferase in complex with SAH and 6-bromo-8-hydroxy-3H-quinazolin-4-one
分子名称: 6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one, Catechol O-methyltransferase, MAGNESIUM ION, ...
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 (1.42 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5P9N
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BU of 5p9n by Molmil
humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A
分子名称: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide, ...
著者Ehler, A, Jakob-Roetne, R, 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 (1.17 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5P9R
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BU of 5p9r by Molmil
humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
分子名称: 5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Jakob-Roetne, R, 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 (1.7 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
5P9S
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BU of 5p9s by Molmil
humanized rat COMT in complex with 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one
分子名称: 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Ehler, A, Jakob-Roetne, R, 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 (2.3 Å)
主引用文献Crystal Structure of a COMT complex
To be published
5P9P
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BU of 5p9p by Molmil
humanized rat COMT in complex with 5,6-bis(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, 5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, ...
著者Ehler, A, Jakob-Roetne, R, 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
5I2R
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BU of 5i2r by Molmil
human PDE10A in complex with 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
分子名称: 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Koerner, M, Rudolph, M.G.
登録日2016-02-09
公開日2016-03-09
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
8GUV
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BU of 8guv by Molmil
LecA from Pseudomonas aeruginosa in complex with tolcapone (CAS: 134308-13-7)
分子名称: CALCIUM ION, PA-I galactophilic lectin, Tolcapone
著者Kuhaudomlarp, S, Siebs, E, Varrot, A, Imberty, A, Titz, A.
登録日2022-09-13
公開日2023-07-19
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献LecA from Pseudomonas aeruginosa in complex with tolcapone (CAS: 134308-13-7)
To Be Published
3NWE
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BU of 3nwe by Molmil
Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl group
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide, CHLORIDE ION, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2010-07-09
公開日2011-08-03
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
6DMI
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BU of 6dmi by Molmil
A multiconformer ligand model of 5T5 bound to BACE-1
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ...
著者Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
登録日2018-06-05
公開日2018-12-19
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
7FVX
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BU of 7fvx by Molmil
Crystal Structure of human FABP4 in complex with 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid
分子名称: (1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte
著者Ehler, A, Benz, J, Obst, U, Lerner, C, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
3U81
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BU of 3u81 by Molmil
Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase
分子名称: Catechol O-methyltransferase, POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2011-10-15
公開日2012-02-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.
Acta Crystallogr.,Sect.D, 68, 2012
3NWB
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BU of 3nwb by Molmil
Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2010-07-09
公開日2011-08-03
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
3R6T
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BU of 3r6t by Molmil
Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 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
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide, CHLORIDE ION, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2011-03-22
公開日2012-02-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.
Acta Crystallogr.,Sect.D, 68, 2012
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
3HVH
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BU of 3hvh by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-containing bisubstrate inhibitor
分子名称: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
3HVI
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BU of 3hvi by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor
分子名称: (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
3HVJ
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BU of 3hvj by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
3HVK
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BU of 3hvk by Molmil
Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
著者Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
登録日2009-06-16
公開日2009-10-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
5EDE
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BU of 5ede by Molmil
human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A
分子名称: 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ...
著者Joseph, C, Rudolph, M.G.
登録日2015-10-21
公開日2016-03-09
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDI
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BU of 5edi by Molmil
human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5%
分子名称: 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Rudolph, M.G.
登録日2015-10-21
公開日2016-03-09
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDG
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BU of 5edg by Molmil
human PDE10A in complex with 3-(2-Chloro-5-phenyl-3H-imidazol-4-yl)-1-(3-trifluoromethoxy-phenyl)-1H-pyridazin-4-one at 2.30A
分子名称: 3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Rudolph, M.G.
登録日2015-10-21
公開日2016-03-09
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016

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