2Z7K
 
 | | tRNA-Guanine transglycosylase (TGT) in complex with 2-Amino-lin-Benzoguanine | | 分子名称: | 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Ritschel, T, Heine, A, Klebe, G. | | 登録日 | 2007-08-24 | | 公開日 | 2008-08-26 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Chembiochem, 10, 2009
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2ZDM
 | | Exploring trypsin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)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 (1.93 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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7Z6U
 | | Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | 分子名称: | 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Isoform 1 of Serine/threonine-protein kinase pim-1, ... | | 著者 | Hochban, P.M.M, Heine, A, Diederich, W.E. | | 登録日 | 2022-03-14 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
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2ZGX
 | | Thrombin Inhibition | | 分子名称: | 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-28 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.8 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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2Z1V
 | | tRNA guanine transglycosylase E235Q mutant apo structure, pH 8.5 | | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | 著者 | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | 登録日 | 2007-05-15 | | 公開日 | 2007-11-06 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
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2ZFT
 | | Exploring trypsin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-11 | | 公開日 | 2009-01-13 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.76 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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2ZHF
 | | Exploring thrombin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin variant-2, ... | | 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 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
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2ZNK
 | | Thrombin Inhibition | | 分子名称: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-04-26 | | 公開日 | 2009-04-14 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.8 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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2ZDN
 | | Exploring trypsin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)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 (1.98 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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2ZFQ
 | | Exploring thrombin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, BENZAMIDINE, GLYCEROL, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-10 | | 公開日 | 2009-01-13 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
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2ZIQ
 | | Thrombin Inhibition | | 分子名称: | BENZAMIDINE, Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-20 | | 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 | Understanding Thrombin Inhibition
To be Published
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2Z1X
 | | tRNA guanine transglycosylase E235Q mutant in complex with preQ1 | | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | 登録日 | 2007-05-16 | | 公開日 | 2007-11-06 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
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2ZFR
 | | Exploring thrombin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-10 | | 公開日 | 2009-01-13 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
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2ZFS
 | | Exploring trypsin S3 pocket | | 分子名称: | CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-01-10 | | 公開日 | 2009-01-13 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.51 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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2ZHW
 | | Exploring thrombin S3 pocket | | 分子名称: | Hirudin variant-2, N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | | 著者 | Brandt, T, Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-02-08 | | 公開日 | 2009-02-10 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Exploring thrombin S3 pocket
To be Published
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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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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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2ZFF
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2ZO3
 | | Bisphenylic Thrombin Inhibitors | | 分子名称: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-05-05 | | 公開日 | 2009-04-14 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.7 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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2ZF0
 | | Exploring Thrombin S1 Pocket | | 分子名称: | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2007-12-18 | | 公開日 | 2008-11-04 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Exploring Thrombin S1 pocket
To be Published
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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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2ZQ1
 | | Exploring trypsin S3 pocket | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | 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 (1.68 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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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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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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