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PDB: 98 件
7XGI
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BU of 7xgi by Molmil
COMT SAH Mg opicapone complex
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, Opicapone, ...
著者Takebe, K, Kuwada-Kusunose, T, Suzuki, M, Iijima, H.
登録日2022-04-04
公開日2023-04-12
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural and Computational Analyses of the Unique Interactions of Opicapone in the Binding Pocket of Catechol O -Methyltransferase: A Crystallographic Study and Fragment Molecular Orbital Analyses.
J.Chem.Inf.Model., 63, 2023
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
5P8W
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BU of 5p8w by Molmil
Crystal Structure of COMT in complex with [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Catechol O-methyltransferase, FORMIC ACID, ...
著者Ehler, A, Lerner, C, Rudolph, M.G.
登録日2016-08-25
公開日2016-09-07
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Crystal Structure of COMT complex
To be published
6GY1
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BU of 6gy1 by Molmil
rat COMT in complex with inhibitor
分子名称: 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol, Catechol O-methyltransferase, DIMETHYL SULFOXIDE, ...
著者Schulze, M.-S.
登録日2018-06-27
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Optimization of 8-Hydroxyquinolines as Inhibitors of Catechol O-Methyltransferase.
J. Med. Chem., 61, 2018
4PYO
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BU of 4pyo by Molmil
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
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
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
4PYL
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BU of 4pyl by Molmil
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
2ZLB
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BU of 2zlb by Molmil
Crystal structure of APO form of rat catechol-O-methyltransferase
分子名称: Catechol O-methyltransferase, SULFATE ION
著者Tsuji, E.
登録日2008-04-04
公開日2008-10-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structures of the Apo and Holo form of rat catechol-O-methyltransferase
J.Struct.Biol., 165, 2009
5LQK
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BU of 5lqk by Molmil
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-[(4-methylphenyl)methyl]benzamide
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2016-08-17
公開日2016-08-31
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Crystal Structure of COMT
To be published
5K0E
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BU of 5k0e 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: 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
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
2ZVJ
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BU of 2zvj by Molmil
Crystal structures of rat Catechol-O-Methyltransferase complexed with coumarine-based inhibitor
分子名称: 7,8-dihydroxy-4-phenyl-2H-chromen-2-one, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Tsuji, E.
登録日2008-11-07
公開日2009-01-06
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structures of rat catechol-O-methyltransferase complexed with coumarine-based inhibitor
Biochem.Biophys.Res.Commun., 378, 2009
5LR6
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BU of 5lr6 by Molmil
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
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
3A7D
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BU of 3a7d by Molmil
Crystal Structures of rat Catechol-O-Methyltransferase complexed with new bi-substrate type inhibitor
分子名称: 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Tsuji, E.
登録日2009-09-26
公開日2010-09-15
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 2: Ligand Fishing using Mass Spectrometry by Detection of Ligand-Protein Non-Covalent Complex after Matrix Click Chemistry
To be Published
5LQJ
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BU of 5lqj by Molmil
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
4P7G
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BU of 4p7g by Molmil
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
7UD6
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BU of 7ud6 by Molmil
Designed Enzyme SH3-588 (Catechol O-methyltransferase catalytic domain and Src homology 3 binding domain fusion)
分子名称: POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE, Tyrosine-protein kinase Fyn,Catechol O-methyltransferase
著者Ongpipattanakul, C, Nair, S.K.
登録日2022-03-18
公開日2023-01-11
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Designer installation of a substrate recruitment domain to tailor enzyme specificity.
Nat.Chem.Biol., 19, 2023
7XJB
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BU of 7xjb by Molmil
Rat-COMT, opicapone,SAM and Mg bond
分子名称: CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Takebe, K, Iijima, H, Suzuki, M, Kuwada-Kusunose, T.
登録日2022-04-15
公開日2023-05-31
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural and Computational Analyses of the Unique Interactions of Opicapone in the Binding Pocket of Catechol O -Methyltransferase: A Crystallographic Study and Fragment Molecular Orbital Analyses.
J.Chem.Inf.Model., 63, 2023
2ZTH
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BU of 2zth by Molmil
Crystal structure of holo form of rat catechol-o-methyltransferase
分子名称: Catechol O-methyltransferase, MAGNESIUM ION, S-ADENOSYLMETHIONINE
著者Tsuji, E.
登録日2008-10-01
公開日2009-01-13
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structures of the Apo and Holo form of rat catechol-O-methyltransferase
J.Struct.Biol., 165, 2009
1JR4
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BU of 1jr4 by Molmil
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
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
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