1M9I
 
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5DFV
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5DFW
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4AXL
 | | HUMAN CATHEPSIN L APO FORM WITH ZN | | 分子名称: | ACETATE ION, CATHEPSIN L1, GLYCEROL, ... | | 著者 | Banner, D.W, Benz, J. | | 登録日 | 2012-06-13 | | 公開日 | 2013-05-08 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L
Chemmedchem, 8, 2013
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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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4BPV
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | 分子名称: | (4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide, CATHEPSIN S | | 著者 | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | | 登録日 | 2013-05-28 | | 公開日 | 2014-06-11 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Cathepsin S Nitrile Inhibitors
To be Published
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6EXO
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | 著者 | Dietzel, U, Kisker, C. | | 登録日 | 2017-11-08 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EX8
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | 分子名称: | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | 著者 | Dietzel, U, Kisker, C. | | 登録日 | 2017-11-07 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EXQ
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | 分子名称: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | 著者 | Dietzel, U, Kisker, C. | | 登録日 | 2017-11-08 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6F06
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | 分子名称: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2017-11-17 | | 公開日 | 2018-04-11 | | 最終更新日 | 2018-05-09 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6YSC
 | | GLYCOSYLATED KNOB-HOLE/DUMMY FC FRAGMENT | | 分子名称: | Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Kuglstatter, A, Leibrock, L, Benz, J. | | 登録日 | 2020-04-22 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Format chain exchange (FORCE) for high-throughput generation of bispecific antibodies in combinatorial binder-format matrices.
Nat Commun, 11, 2020
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6YT7
 | | GLYCOSYLATED KNOB/DUMMY-HOLE FC FRAGMENT | | 分子名称: | Ig gamma-1 chain C region, Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Kuglstatter, A, Leibrock, L, Benz, J. | | 登録日 | 2020-04-24 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Format chain exchange (FORCE) for high-throughput generation of bispecific antibodies in combinatorial binder-format matrices.
Nat Commun, 11, 2020
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6YTB
 | | GLYCOSYLATED KNOB/DUMMY-HOLE/DUMMY FC FRAGMENT | | 分子名称: | Immunoglobulin gamma-1 heavy chain, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Kuglstatter, A, Leibrock, L, Benz, J. | | 登録日 | 2020-04-24 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Format chain exchange (FORCE) for high-throughput generation of bispecific antibodies in combinatorial binder-format matrices.
Nat Commun, 11, 2020
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4EPH
 | | CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor | | 分子名称: | 2-chloro-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 (2.3 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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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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4EYW
 | | Crystal structure of rat carnitine palmitoyltransferase 2 in complex with 1-[(R)-2-(3,4-Dihydro-1H-isoquinoline-2-carbonyl)-piperidin-1-yl]-2-phenoxy-ethanone | | 分子名称: | 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Rufer, A, Joseph, C. | | 登録日 | 2012-05-02 | | 公開日 | 2013-04-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.885 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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3HVI
 | | Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor | | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | 登録日 | 2009-06-16 | | 公開日 | 2009-10-13 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | 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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3HVJ
 | | Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | 登録日 | 2009-06-16 | | 公開日 | 2009-10-13 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | 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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3HVK
 | | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form | | 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 | 2009-06-16 | | 公開日 | 2009-10-13 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | 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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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 | | 分子名称: | (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, ... | | 著者 | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2016-05-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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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 | | 分子名称: | (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2 | | 著者 | Banner, D, Benz, J, Joseph, C, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | 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 | | 分子名称: | (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, ... | | 著者 | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2017-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 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 | | 分子名称: | (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 | | 著者 | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2016-05-25 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | 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 | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | | 著者 | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 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 | | 分子名称: | (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, ... | | 著者 | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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