4EP9
 
 | | CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX WITH CoA-site inhibitor | | 分子名称: | 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | | 著者 | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | | 登録日 | 2012-04-17 | | 公開日 | 2013-04-17 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
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3NW9
 | | Rat COMT in complex with a methylpurin-containing bisubstrate inhibitor | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | 登録日 | 2010-07-09 | | 公開日 | 2011-03-16 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OZT
 | | Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing inhibitor - humanized form | | 分子名称: | 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 | | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | 登録日 | 2010-09-27 | | 公開日 | 2011-03-16 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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3OE4
 | | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form | | 分子名称: | 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 | | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | 登録日 | 2010-08-12 | | 公開日 | 2011-03-16 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | 登録日 | 2010-08-12 | | 公開日 | 2011-03-16 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | 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 | | 分子名称: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | 登録日 | 2010-09-27 | | 公開日 | 2011-03-16 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | 登録日 | 2010-09-27 | | 公開日 | 2011-03-16 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
Chemistry, 17, 2011
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4J1E
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-02-01 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J0T
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-01-31 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J0Y
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-01-31 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J1C
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-5,5-difluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-02-01 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J0V
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-01-31 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J1I
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-02-01 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J17
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-02-01 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J0Z
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,5R)-2-amino-5-fluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-01-31 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J1F
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-02-01 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J0P
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-01-31 | | 公開日 | 2013-12-25 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | beta-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease.
J.Med.Chem., 56, 2013
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4J1H
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-02-01 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J1K
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-02-01 | | 公開日 | 2013-05-01 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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3ZLQ
 | | BACE2 XAPERONE COMPLEX | | 分子名称: | 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, BETA-SECRETASE 2, XA4813 | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2013-02-04 | | 公開日 | 2013-05-01 | | 最終更新日 | 2013-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
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3ZMG
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | | 分子名称: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, ... | | 著者 | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M. | | 登録日 | 2013-02-08 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
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5MBW
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5MCO
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE INHIBITOR GRL-8234 AND EXOSITE PEPTIDE | | 分子名称: | BACE-1 EXOSITE PEPTIDE, Beta-secretase 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | 著者 | Kuglstatter, A, Stihle, M, Benz, J. | | 登録日 | 2016-11-10 | | 公開日 | 2017-09-27 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
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5MCQ
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE AND EXOSITE BINDING PEPTIDE INHIBITOR | | 分子名称: | 1,2-ETHANEDIOL, BACE-1 ACTIVE AND EXOSITE BINDING INHIBITOR, Beta-secretase 1 | | 著者 | Kuglstatter, A, Stihle, M, Benz, J. | | 登録日 | 2016-11-10 | | 公開日 | 2017-09-27 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
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4BQV
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | 分子名称: | (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide, CATHEPSIN S | | 著者 | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | | 登録日 | 2013-06-03 | | 公開日 | 2014-06-18 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Cathepsin S Nitrile Inhibitors
To be Published
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