1W6K
| Structure of human OSC in complex with Lanosterol | 分子名称: | LANOSTEROL, LANOSTEROL SYNTHASE, octyl beta-D-glucopyranoside | 著者 | Thoma, R, Schulz-Gasch, T, D'Arcy, B, Benz, J, Aebi, J, Dehmlow, H, Hennig, M, Ruf, A. | 登録日 | 2004-08-19 | 公開日 | 2004-10-29 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Insight Into Steroid Scaffold Formation from the Structure of Human Oxidosqualene Cyclase Nature, 432, 2004
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1OYT
| COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR | 分子名称: | (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE, CALCIUM ION, Hirudin IIB, ... | 著者 | Banner, D.W, Olsen, J.A. | 登録日 | 2003-04-07 | 公開日 | 2003-06-24 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | A Fluorine Scan of Thrombin Inhibitors to Map the Fluorophilicity/Fluorophobicity of an Enzyme Active Site: Evidence for CF...C=O Interactions. Angew.Chem.Int.Ed.Engl., 42, 2003
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1RWQ
| Human Dipeptidyl peptidase IV in complex with 5-aminomethyl-6-(2,4-dichloro-phenyl)-2-(3,5-dimethoxy-phenyl)-pyrimidin-4-ylamine | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)PYRIMIDIN-4-AMINE, Dipeptidyl peptidase IV | 著者 | Hennig, M, Thoma, R, Stihle, M. | 登録日 | 2003-12-17 | 公開日 | 2004-12-17 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Aminomethylpyrimidines as novel DPP-IV inhibitors: a 10(5)-fold activity increase by optimization of aromatic substituents Bioorg.Med.Chem.Lett., 14, 2004
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2JID
| Human Dipeptidyl peptidase IV in complex with 1-(3,4-Dimethoxy-phenyl) -3-m-tolyl-piperidine-4-ylamine | 分子名称: | (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIPEPTIDYL PEPTIDASE 4 | 著者 | Hennig, M, Stihle, M, Luebbers, T, Thoma, R. | 登録日 | 2007-02-28 | 公開日 | 2008-05-27 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | 1,3-Disubstituted 4-Aminopiperidines as Useful Tools in the Optimization of the 2-Aminobenzo[A]Quinolizine Dipeptidyl Peptidase Iv Inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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3HHD
| Structure of the Human Fatty Acid Synthase KS-MAT Didomain as a Framework for Inhibitor Design. | 分子名称: | CHLORIDE ION, Fatty acid synthase | 著者 | Pappenberger, G.M, Benz, J, Thoma, R, Rudolph, M.G. | 登録日 | 2009-05-15 | 公開日 | 2010-02-09 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structure of the human fatty acid synthase KS-MAT didomain as a framework for inhibitor design. J.Mol.Biol., 397, 2010
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3BUH
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3BRA
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3BUF
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3BUG
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5MAJ
| CATHEPSIN L IN COMPLEX WITH 4-[cyclopentyl(imidazo[1,2-a]pyridin-2-ylmethyl)amino]-6-morpholino-1,3,5-triazine-2-carbonitrile | 分子名称: | 1,2-ETHANEDIOL, Cathepsin L1, ~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine | 著者 | Kuglstatter, A, Stihle, M, Benz, J. | 登録日 | 2016-11-03 | 公開日 | 2017-01-11 | 最終更新日 | 2017-02-22 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket. ChemMedChem, 12, 2017
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5MAE
| 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-car boxylic acid (1-cyano-cyclopropyl)-amide | 分子名称: | 1,2-ETHANEDIOL, Cathepsin L1, [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide | 著者 | Kuglstatter, A, Stihle, M, Benz, J. | 登録日 | 2016-11-03 | 公開日 | 2017-01-11 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket. ChemMedChem, 12, 2017
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3KWJ
| Structure of human DPP-IV with (2S,3S,11bS)-3-(3-Fluoromethyl-phenyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine | 分子名称: | (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 soluble form | 著者 | Hennig, M, Stihle, M, Thoma, R. | 登録日 | 2009-12-01 | 公開日 | 2010-09-15 | 最終更新日 | 2020-09-09 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Aryl- and heteroaryl-substituted aminobenzo[a]quinolizines as dipeptidyl peptidase IV inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3KWF
| human DPP-IV with carmegliptin (S)-1-((2S,3S,11bS)-2-Amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl)-4-fluoromethyl-pyrrolidin-2-one | 分子名称: | (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | 著者 | Hennig, M, Stihle, M, Thoma, R. | 登録日 | 2009-12-01 | 公開日 | 2010-01-12 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes. Bioorg.Med.Chem.Lett., 20, 2010
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5MQY
| CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile | 分子名称: | 1,2-ETHANEDIOL, 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile, Cathepsin L1 | 著者 | Kuglstatter, A, Stihle, M, Benz, J. | 登録日 | 2016-12-21 | 公開日 | 2017-03-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. J. Med. Chem., 60, 2017
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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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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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3G8I
| Aleglitazar, a new, potent, and balanced PPAR alpha/gamma agonist for the treatment of type II diabetes | 分子名称: | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha | 著者 | Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puentener, K, Raab, S, Ruf, A, Schlatter, D, Gsell, B, Stihle, M, Mohr, P. | 登録日 | 2009-02-12 | 公開日 | 2009-06-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes. Bioorg.Med.Chem.Lett., 19, 2009
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3G9E
| Aleglitaar. a new. potent, and balanced dual ppara/g agonist for the treatment of type II diabetes | 分子名称: | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | 著者 | Ruf, A, Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puenterner, K, Raab, S, Schlatter, D, Gsell, B, Stihle, M, Mohr, P. | 登録日 | 2009-02-13 | 公開日 | 2009-06-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes. Bioorg.Med.Chem.Lett., 19, 2009
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2XU1
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1 | 著者 | Banner, D.W, Benz, J.M, Steinbacher, S, Haap, W. | 登録日 | 2010-10-14 | 公開日 | 2011-01-12 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2XU3
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CATHEPSIN L1, ... | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2010-10-14 | 公開日 | 2011-01-12 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (0.9 Å) | 主引用文献 | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2XU4
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2010-10-14 | 公開日 | 2011-01-12 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2XU5
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, CITRATE ANION, ... | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2010-10-14 | 公開日 | 2011-01-12 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2YJ8
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2011-05-19 | 公開日 | 2011-11-23 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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2YJC
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1 | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2011-05-19 | 公開日 | 2011-11-23 | 最終更新日 | 2011-11-30 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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