5K05
| 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
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5K0F
| 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
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5K0E
| 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: | 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE 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 (2.3 Å) | 主引用文献 | Crystal Structure of COMT To Be Published
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5K01
| Crystal Structure of COMT in complex with 2,7-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine | 分子名称: | 2,7-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 (1.383 Å) | 主引用文献 | Crystal Structure of COMT To Be Published
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4PYJ
| human apo-COMT, single domain swap | 分子名称: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4P7F
| Mouse apo-COMT | 分子名称: | Catechol O-methyltransferase, HYDROGENPHOSPHATE ION, PHOSPHATE ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4P7J
| Rat apo-COMT sulfate bound | 分子名称: | Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-18 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYO
| Humanized rat COMT bound to SAH, semi-holo form | 分子名称: | Catechol O-methyltransferase, MAGNESIUM ION, POTASSIUM ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYQ
| Humanized rat apo-COMT in complex with a ureido-benzamidine | 分子名称: | 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide, ACETATE ION, CHLORIDE ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4P7K
| Rat COMT in complex with sinefungin | 分子名称: | ACETATE ION, Catechol O-methyltransferase, L(+)-TARTARIC ACID, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-18 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4P7G
| Rat apo-COMT, phosphate bound | 分子名称: | Catechol O-methyltransferase, PHOSPHATE ION, POTASSIUM ION | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-18 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYN
| Humanized rat COMT in complex with SAH | 分子名称: | CHLORIDE ION, Catechol O-methyltransferase, POTASSIUM ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYL
| Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone | 分子名称: | Catechol O-methyltransferase, MAGNESIUM ION, SINEFUNGIN, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYK
| human COMT, double domain swap | 分子名称: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYM
| humanized rat apo-COMT bound to sulphate | 分子名称: | Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYI
| human apo COMT | 分子名称: | Catechol O-methyltransferase, SODIUM ION | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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5HZ5
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5HZ9
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5HZ8
| FABP4_3 in complex with 6,8-Dichloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid | 分子名称: | 6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | 著者 | Ehler, A, Rudolph, M.G. | 登録日 | 2016-02-02 | 公開日 | 2016-12-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg. Med. Chem. Lett., 26, 2016
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5HZ6
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5LQA
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5LQC
| Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide | 分子名称: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide | 著者 | Ehler, A, Ellermann, M, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-16 | 公開日 | 2016-08-31 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.903 Å) | 主引用文献 | no title yet To be published
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5LR6
| Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone | 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 | 2016-08-18 | 公開日 | 2016-08-31 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone To be published
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5LQJ
| Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole | 分子名称: | 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole, CHLORIDE ION, Catechol O-methyltransferase, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-17 | 公開日 | 2016-09-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole To be published
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5LQU
| Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide | 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, Lerner, C, Ellermann, M, Rudolph, M.G. | 登録日 | 2016-08-17 | 公開日 | 2016-10-05 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide To be published
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