3HVJ
 
 | | 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
 | | 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
|
|
3HVI
 | | 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
|
|
1G6R
 | | A FUNCTIONAL HOT SPOT FOR ANTIGEN RECOGNITION IN A SUPERAGONIST TCR/MHC COMPLEX | | Descriptor: | ALPHA T CELL RECEPTOR, BETA T CELL RECEPTOR, BETA-2 MICROGLOBULIN, ... | | Authors: | Degano, M, Garcia, K.C, Apostolopoulos, V, Rudolph, M.G, Teyton, L, Wilson, I.A. | | Deposit date: | 2000-11-07 | | Release date: | 2000-11-15 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A functional hot spot for antigen recognition in a superagonist TCR/MHC complex.
Immunity, 12, 2000
|
|
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
|
|
3NW9
 | | Rat COMT in complex with a methylpurin-containing bisubstrate inhibitor | | 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: | 2010-07-09 | | Release date: | 2011-03-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
|
|
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
|
|
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
|
|
3NWB
 | | Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group | | 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: | 2010-07-09 | | Release date: | 2011-08-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
|
|
3NWE
 | | Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl group | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide, CHLORIDE ION, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-07-09 | | Release date: | 2011-08-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
|
|
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
|
|
3OZT
 | | Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-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 (1.48 Å) | | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
|
|
1HQ8
 | | CRYSTAL STRUCTURE OF THE MURINE NK CELL-ACTIVATING RECEPTOR NKG2D AT 1.95 A | | Descriptor: | NKG2-D | | Authors: | Wolan, D.W, Teyton, L, Rudolph, M.G, Villmow, B, Bauer, S, Busch, D.H, Wilson, I.A. | | Deposit date: | 2000-12-14 | | Release date: | 2001-03-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of the murine NK cell-activating receptor NKG2D at 1.95 A.
Nat.Immunol., 2, 2001
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
