5K0G
 
 | | Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | 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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5K0L
 | | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | | Descriptor: | 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, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | 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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5K0B
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | 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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5K05
 | | Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole | | Descriptor: | 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole, Catechol O-methyltransferase, SULFATE ION | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | 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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5K09
 | | Crystal Structure of COMT in complex with a thiazole ligand | | Descriptor: | 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, PHOSPHATE ION, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 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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5P9W
 | | rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5P9Y
 | | humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5PA3
 | | humanized COMT in complex with 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one, CHLORIDE ION, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5PA1
 | | rat catechol O-methyltransferase in complex with SAH and 6-(4-fluorophenyl)quinolin-8-ol | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)quinolin-8-ol, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | 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 | | Descriptor: | (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, ... | | Authors: | Ehler, A, Buettelmann, B, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5P9U
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5PA6
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5PA2
 | | humanized rat COMT in complex with 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5P9X
 | | 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 | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5PA0
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5P9T
 | | humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, ... | | Authors: | Ehler, A, Buettelmann, B, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5PA4
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5P9Z
 | | humanized rat COMT in complex with 6-(4-fluorophenyl)quinazolin-8-ol | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 6-(4-fluorophenyl)quinazolin-8-ol, CHLORIDE ION, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5PA7
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5P9O
 | | humanized rat COMT in complex with 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, CHLORIDE ION, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5PA5
 | | humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one | | Descriptor: | (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, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-10-19 | | Release date: | 2017-11-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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