2ZHD
 
 | | Exploring trypsin S3 pocket | | 分子名称: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-04 | | 公開日 | 2009-02-10 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2ZGB
 | | Thrombin Inhibition | | 分子名称: | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-21 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2ZHQ
 | | Thrombin Inhibition | | 分子名称: | Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-08 | | 公開日 | 2009-01-13 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2ZI2
 | | Thrombin Inhibition | | 分子名称: | 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, BENZAMIDINE, Hirudin variant-1, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-13 | | 公開日 | 2009-01-13 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2ZC9
 | | Thrombin in complex with Inhibitor | | 分子名称: | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2007-11-06 | | 公開日 | 2008-10-28 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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2ZDL
 | | Exploring trypsin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | 著者 | Baum, B, Brandt, T, Heine, A, Klebe, G. | | 登録日 | 2007-11-26 | | 公開日 | 2008-10-14 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2ZQ2
 | | Exploring trypsin S3 pocket | | 分子名称: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-08-03 | | 公開日 | 2009-08-04 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2ZFF
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2ZDA
 | | Exploring Thrombin S1 pocket | | 分子名称: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2007-11-21 | | 公開日 | 2008-10-28 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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2ZFP
 | | Thrombin Inibition | | 分子名称: | 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-08 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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2ZG0
 | | Exploring thrombin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, Hirudin, SODIUM ION, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-16 | | 公開日 | 2009-01-20 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
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3FGD
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4PUL
 | | tRNA-Guanine Transglycosylase (TGT) Mutant D102N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Neeb, M, Heine, A, Klebe, G. | | 登録日 | 2014-03-13 | | 公開日 | 2014-07-16 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.654 Å) | | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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4PUM
 | | tRNA-Guanine Transglycosylase (TGT) Mutant D156N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Neeb, M, Heine, A, Klebe, G. | | 登録日 | 2014-03-13 | | 公開日 | 2014-07-16 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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3LS7
 | | Crystal structure of Thermolysin in complex with Xenon | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Behnen, J, Klebe, G, Heine, A, Brumshtein, B. | | 登録日 | 2010-02-12 | | 公開日 | 2011-02-23 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Old acquantance rediscovered, use of xenon/protein complexes as a generic tool for SAD phasing of in house data
To be Published
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4Q8V
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzonitrile | | 分子名称: | 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Neeb, M, Heine, A, Klebe, G. | | 登録日 | 2014-04-28 | | 公開日 | 2015-05-20 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.396 Å) | | 主引用文献 | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
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3M2Y
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3BGC
 | | HIV-1 protease in complex with a benzyl decorated oligoamine | | 分子名称: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide), Protease | | 著者 | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2007-11-26 | | 公開日 | 2008-09-02 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
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3M3D
 | | Crystal structure of Acetylcholinesterase in complex with Xenon | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Behnen, J, Brumshtein, B, Toker, L, Silman, I, Sussman, J.L, Klebe, G, Heine, A. | | 登録日 | 2010-03-09 | | 公開日 | 2011-03-09 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Old acquantance rediscover; use of xenon/protein complexes as a generic tool for SAD phasing of inhouse data
To be Published
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5EG4
 | | BOVINE TRYPSIN IN COMPLEX WITH CYCLIC INHIBITOR | | 分子名称: | (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide, ACETATE ION, ... | | 著者 | Knoerlein, A, Wagner, S, Heine, A, Steinmetzer, T, Klebe, G. | | 登録日 | 2015-10-26 | | 公開日 | 2016-07-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.
J.Med.Chem., 59, 2016
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7ADG
 | | Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin | | 分子名称: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | 登録日 | 2020-09-14 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.0794636 Å) | | 主引用文献 | Comparison of Cocktail Screening in X-Ray Crystallography vs NMR
To Be Published
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4ICC
 | | Crystal structure of human AKR1B10 complexed with NADP+ and JF0064 | | 分子名称: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | | 登録日 | 2012-12-10 | | 公開日 | 2014-02-19 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.752 Å) | | 主引用文献 | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.
Acta Crystallogr.,Sect.D, 70, 2014
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4IGS
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0064 | | 分子名称: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | | 登録日 | 2012-12-18 | | 公開日 | 2014-03-19 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (0.85 Å) | | 主引用文献 | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.
Acta Crystallogr.,Sect.D, 70, 2014
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5J9M
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5J9O
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