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4PYK
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BU of 4pyk by Molmil
human COMT, double domain swap
Descriptor: CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYM
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BU of 4pym by Molmil
humanized rat apo-COMT bound to sulphate
Descriptor: Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYI
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BU of 4pyi by Molmil
human apo COMT
Descriptor: Catechol O-methyltransferase, SODIUM ION
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
5K01
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BU of 5k01 by Molmil
Crystal Structure of COMT in complex with 2,7-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine
Descriptor: 2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine, Catechol O-methyltransferase, POTASSIUM ION
Authors:Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
Deposit date:2016-05-17
Release date:2016-09-07
Last modified:2019-06-12
Method:X-RAY DIFFRACTION (1.383 Å)
Cite: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
Descriptor: 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, ...
Authors:Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
Deposit date:2016-05-17
Release date:2016-09-07
Last modified:2019-06-12
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of COMT
To Be Published
4P7F
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BU of 4p7f by Molmil
Mouse apo-COMT
Descriptor: Catechol O-methyltransferase, HYDROGENPHOSPHATE ION, PHOSPHATE ION, ...
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4P7K
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BU of 4p7k by Molmil
Rat COMT in complex with sinefungin
Descriptor: ACETATE ION, Catechol O-methyltransferase, L(+)-TARTARIC ACID, ...
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4P7J
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BU of 4p7j by Molmil
Rat apo-COMT sulfate bound
Descriptor: Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4P7G
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BU of 4p7g by Molmil
Rat apo-COMT, phosphate bound
Descriptor: Catechol O-methyltransferase, PHOSPHATE ION, POTASSIUM ION
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYJ
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BU of 4pyj by Molmil
human apo-COMT, single domain swap
Descriptor: CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYO
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BU of 4pyo by Molmil
Humanized rat COMT bound to SAH, semi-holo form
Descriptor: Catechol O-methyltransferase, MAGNESIUM ION, POTASSIUM ION, ...
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYQ
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BU of 4pyq by Molmil
Humanized rat apo-COMT in complex with a ureido-benzamidine
Descriptor: 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide, ACETATE ION, CHLORIDE ION, ...
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYN
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BU of 4pyn by Molmil
Humanized rat COMT in complex with SAH
Descriptor: CHLORIDE ION, Catechol O-methyltransferase, POTASSIUM ION, ...
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
4PYL
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BU of 4pyl by Molmil
Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone
Descriptor: Catechol O-methyltransferase, MAGNESIUM ION, SINEFUNGIN, ...
Authors:Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:2014-03-27
Release date:2014-06-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
6S5A
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BU of 6s5a by Molmil
CRYSTAL STRUCTURE OF FC P329G LALA WITH ANTI FC P329G FAB
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Fc P329G LALA, ...
Authors:Ehler, A, Darowski, D, Jost, C, Stubenrauch, K, Wessels, U, Benz, J, Birk, M, Freimoser-Grundschober, A, Bruenker, P, Moessner, E, Umana, P, Kobold, S, Klein, C.
Deposit date:2019-07-01
Release date:2019-09-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:P329G-CAR-J: a novel Jurkat-NFAT-based CAR-T reporter system recognizing the P329G Fc mutation.
Protein Eng.Des.Sel., 32, 2019
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
Descriptor: CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2011-05-25
Release date:2012-02-01
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
3U81
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BU of 3u81 by Molmil
Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase
Descriptor: Catechol O-methyltransferase, POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2011-10-15
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.13 Å)
Cite: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
Descriptor: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2009-06-16
Release date:2009-10-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite: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
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2009-06-16
Release date:2009-10-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.2 Å)
Cite: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
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2009-06-16
Release date:2009-10-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.79 Å)
Cite: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
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G.
Deposit date:2009-06-16
Release date:2009-10-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite: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
5K09
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BU of 5k09 by Molmil
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:2019-06-12
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
5K03
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BU of 5k03 by Molmil
Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine
Descriptor: 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine, Catechol O-methyltransferase, POTASSIUM ION
Authors:Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
Deposit date:2016-05-17
Release date:2016-09-07
Last modified:2019-06-12
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
5K0N
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BU of 5k0n by Molmil
Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole
Descriptor: 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, ...
Authors:Ehler, A, Rodriguez-Sarmiento, R.M.
Deposit date:2016-05-17
Release date:2016-09-07
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.99 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
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
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:2019-06-12
Method:X-RAY DIFFRACTION (1.94 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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PDB entries from 2024-03-27

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