1JR4
| CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX | Descriptor: | CATECHOL O-METHYLTRANSFERASE, SOLUBLE FORM, MAGNESIUM ION, ... | Authors: | Ruf, A, Stihle, M. | Deposit date: | 2001-08-10 | Release date: | 2002-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | 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
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5P9U
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5P9N
| humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide, ... | 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 (1.17 Å) | Cite: | Crystal Structure of a COMT complex To be published
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5P9R
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5P9T
| humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)-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 (1.24 Å) | Cite: | Crystal Structure of a COMT complex To be published
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5P9S
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5P9P
| humanized rat COMT in complex with 5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, ... | 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 (1.12 Å) | Cite: | Crystal Structure of a COMT complex To be published
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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
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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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6DMI
| A multiconformer ligand model of 5T5 bound to BACE-1 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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5EDG
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5EDB
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8GUV
| LecA from Pseudomonas aeruginosa in complex with tolcapone (CAS: 134308-13-7) | Descriptor: | CALCIUM ION, PA-I galactophilic lectin, Tolcapone | Authors: | Kuhaudomlarp, S, Siebs, E, Varrot, A, Imberty, A, Titz, A. | Deposit date: | 2022-09-13 | Release date: | 2023-07-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | LecA from Pseudomonas aeruginosa in complex with tolcapone (CAS: 134308-13-7) To Be Published
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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
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3U81
| 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
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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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5F03
| TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid | Descriptor: | (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2 | Authors: | Banner, D, Benz, J, Joseph, C, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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7FVX
| Crystal Structure of human FABP4 in complex with 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid | Descriptor: | (1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte | Authors: | Ehler, A, Benz, J, Obst, U, Lerner, C, Rudolph, M.G. | Deposit date: | 2023-04-27 | Release date: | 2023-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Crystal Structure of a human FABP4 complex To be published
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5EZZ
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine | Descriptor: | (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5F00
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | Descriptor: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5F02
| CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide | Descriptor: | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5EZX
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5F01
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide | Descriptor: | (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide, ACETATE ION, Beta-secretase 1, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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3HVH
| 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
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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
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