4PYQ
| 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
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4PYJ
| 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 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 | 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
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4PYN
| 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
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4PYL
| 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
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4PYK
| 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | 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 | 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
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4PYI
| 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: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4JS1
| crystal structure of human Beta-galactoside alpha-2,6-sialyltransferase 1 in complex with cytidine and phosphate | Descriptor: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, Beta-galactoside alpha-2,6-sialyltransferase 1, PHOSPHATE ION, ... | Authors: | Kuhn, B, Benz, J, Greif, M, Engel, A.M, Sobek, H, Rudolph, M.G. | Deposit date: | 2013-03-22 | Release date: | 2013-07-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The structure of human alpha-2,6-sialyltransferase reveals the binding mode of complex glycans. Acta Crystallogr.,Sect.D, 69, 2013
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4JS2
| Crystal structure of human Beta-galactoside alpha-2,6-sialyltransferase 1 in complex with CMP | Descriptor: | Beta-galactoside alpha-2,6-sialyltransferase 1, CYTIDINE-5'-MONOPHOSPHATE, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[beta-D-galactopyranose-(1-4)-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)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Kuhn, B, Benz, J, Greif, M, Engel, A.M, Sobek, H, Rudolph, M.G. | Deposit date: | 2013-03-22 | Release date: | 2013-07-31 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The structure of human alpha-2,6-sialyltransferase reveals the binding mode of complex glycans. Acta Crystallogr.,Sect.D, 69, 2013
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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 | Descriptor: | 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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% | Descriptor: | 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, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | 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% | Descriptor: | 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, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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8ARU
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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 | Descriptor: | 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 | Authors: | Ehler, A, Ellermann, M, Lerner, C, Rudolph, M.G. | Deposit date: | 2016-08-16 | Release date: | 2016-08-31 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.903 Å) | Cite: | no title yet To be published
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5LQN
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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 | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Lerner, C, Ellermann, M, Rudolph, M.G. | Deposit date: | 2016-08-17 | Release date: | 2016-10-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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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5LQR
| Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-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: | 2016-08-17 | Release date: | 2016-10-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide To be published
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5LQA
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5M6Q
| Crystal Structure of Kutzneria albida transglutaminase | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, TETRAETHYLENE GLYCOL, ... | Authors: | Steffen, W, Benz, J, Rudolph, M.G. | Deposit date: | 2016-10-25 | Release date: | 2017-07-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of a microbial transglutaminase enabling highly site-specific labeling of proteins. J. Biol. Chem., 292, 2017
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5LSA
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4NSY
| Wild-type lysobacter enzymogenes lysc endoproteinase covalently inhibited by TLCK | Descriptor: | CALCIUM ION, CHLORIDE ION, Lysyl endopeptidase, ... | Authors: | Asztalos, P, Muller, A, Holke, W, Sobek, H, Rudolph, M.G. | Deposit date: | 2013-11-29 | Release date: | 2014-04-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Atomic resolution structure of a lysine-specific endoproteinase from Lysobacter enzymogenes suggests a hydroxyl group bound to the oxyanion hole. Acta Crystallogr.,Sect.D, 70, 2014
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4NSV
| Lysobacter enzymogenes lysc endoproteinase K30R mutant covalently inhibited by TLCK | Descriptor: | CHLORIDE ION, Lysyl endopeptidase, N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form), ... | Authors: | Asztalos, P, Muller, A, Holke, W, Sobek, H, Rudolph, M.G. | Deposit date: | 2013-11-29 | Release date: | 2014-04-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Atomic resolution structure of a lysine-specific endoproteinase from Lysobacter enzymogenes suggests a hydroxyl group bound to the oxyanion hole. Acta Crystallogr.,Sect.D, 70, 2014
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5LQK
| 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 | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | Deposit date: | 2016-08-17 | Release date: | 2016-08-31 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Crystal Structure of COMT 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 | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | Deposit date: | 2016-08-18 | Release date: | 2016-08-31 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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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