1JR4
| CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX | 分子名称: | CATECHOL O-METHYLTRANSFERASE, SOLUBLE FORM, MAGNESIUM ION, ... | 著者 | Ruf, A, Stihle, M. | 登録日 | 2001-08-10 | 公開日 | 2002-08-10 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | 主引用文献 | X-ray Crystal Structure of a Bisubstrate Inhibitor Bound to the Enzyme Catechol-O-methyltransferase: A Dramatic Effect of Inhibitor Preorganization on Binding Affinity. Angew.Chem.Int.Ed.Engl., 40, 2001
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5P9Q
| 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
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5P9V
| 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
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5P9U
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5P9N
| 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
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5P9T
| 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
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5P9R
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5P9S
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5P9P
| 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
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3U81
| 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
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6DMI
| 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
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8GUV
| 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
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5I2R
| 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
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3R6T
| 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
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3S68
| 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
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3NWB
| 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
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3NWE
| 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
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3HVH
| 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
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3HVI
| 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
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3HVJ
| 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
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3HVK
| 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
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5EDG
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5EDE
| 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
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5EDH
| human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7% | 分子名称: | 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 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 (2.03 Å) | 主引用文献 | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5EDI
| 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
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