3OE4
 
 | | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-08-12 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OE5
 | | Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-08-12 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OZR
 | | Rat catechol O-methyltransferase in complex with a catechol-type, bisubstrate inhibitor, no substituent in the adenine site - humanized form | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-09-27 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OZS
 | | Rat catechol O-methyltransferase in complex with a catechol-type, trifluoromethyl-imidazolyl-containing inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-09-27 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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1LK2
 | | 1.35A crystal structure of H-2Kb complexed with the GNYSFYAL peptide | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Luz, J.G, Rudolph, M.G, Wilson, I.A, Eisen, H. | | Deposit date: | 2002-04-23 | | Release date: | 2003-11-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | A peptide that antagonizes TCR-mediated reactions with both syngeneic and allogeneic agonists: functional and structural aspects.
J.Immunol., 172, 2004
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1LEK
 | | Crystal Structure of H-2Kbm3 bound to dEV8 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, ... | | Authors: | Luz, J.G, Huang, M, Garcia, K.C, Rudolph, M.G, Apostolopoulos, V, Teyton, L, Wilson, I.A. | | Deposit date: | 2002-04-09 | | Release date: | 2002-06-26 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural comparison of allogeneic and syngeneic T cell receptor-peptide-major histocompatibility complex complexes: a buried alloreactive mutation subtly alters peptide presentation substantially increasing V(beta) Interactions.
J.Exp.Med., 195, 2002
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1LEG
 | | Crystal Structure of H-2Kb bound to the dEV8 peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-2-MICROGLOBULIN, ... | | Authors: | Luz, J.G, Huang, M, Garcia, K.C, Rudolph, M.G, Apostolopoulos, V, Teyton, L, Wilson, I.A. | | Deposit date: | 2002-04-09 | | Release date: | 2002-06-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural comparison of allogeneic and syngeneic T cell receptor-peptide-major histocompatibility complex complexes: a buried alloreactive mutation subtly alters peptide presentation substantially increasing V(beta) Interactions.
J.Exp.Med., 195, 2002
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5P90
 | | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-29 | | Release date: | 2017-08-30 | | 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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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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5PA9
 | | Crystal Structure of Factor VIIa in complex with phenylmethanamine;hydrochloride | | Descriptor: | BENZYLAMINE, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-10 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PAI
 | | human factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide at 1.73A | | Descriptor: | CALCIUM ION, CHLORIDE ION, Coagulation factor VII heavy chain, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-10 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5P94
 | | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide at 1.20A | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide, CHLORIDE ION, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-29 | | Release date: | 2017-08-30 | | 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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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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5PAE
 | | Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide | | Descriptor: | (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide, CALCIUM ION, Coagulation factor VII heavy chain, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-10 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PAV
 | | Crystal Structure of Factor VIIa in complex with N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide | | Descriptor: | CALCIUM ION, CHLORIDE ION, Coagulation factor VII heavy chain, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-10 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5PB6
 | | Crystal Structure of Factor VIIa in complex with N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]pentanamide | | Descriptor: | CALCIUM ION, CHLORIDE ION, Coagulation factor VII heavy chain, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-16 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5P9A
 | | rat catechol O-methyltransferase in complex with N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.91A | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-30 | | Release date: | 2017-08-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.91 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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5P8Y
 | | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide at 1.42A | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-29 | | Release date: | 2017-08-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5P9B
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5P9Q
 | | 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, Jakob-Roetne, R, 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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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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5PAO
 | | Crystal Structure of Factor VIIa in complex with (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide;hydrobromide | | Descriptor: | (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-10 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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5P96
 | | rat catechol O-methyltransferase in complex with N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.40A | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-30 | | Release date: | 2017-08-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5P8W
 | | Crystal Structure of COMT in complex with [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Catechol O-methyltransferase, FORMIC ACID, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-25 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal Structure of COMT complex
To be published
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