3OWP
 
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3OVV
 | | Human cAMP-dependent protein kinase in complex with an inhibitor | | 分子名称: | (2S,3S)-butane-2,3-diol, N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-09-17 | | 公開日 | 2011-09-21 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | fragment based drug design on PKA
To be Published
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3U98
 | | Human Thrombin In Complex With MI001 | | 分子名称: | (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-10-18 | | 公開日 | 2012-10-24 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Thrombin Inhibition
To be Published
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3U9A
 | | Human Thrombin In Complex With MI330 | | 分子名称: | (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-10-18 | | 公開日 | 2012-10-24 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Thrombin Inhibition
To be Published
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3T6I
 | | Endothiapepsin in complex with an azepin derivative | | 分子名称: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2011-07-28 | | 公開日 | 2012-08-01 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Endothiapepsin in complex with an azepin derivative
To be Published
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3T8F
 | | Thermolysin In Complex With UBTLN34 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-08-01 | | 公開日 | 2012-08-01 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Chemmedchem, 7, 2012
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3T7P
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3T7X
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3T74
 | | Thermolysin In Complex With UBTLN27 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-07-29 | | 公開日 | 2012-08-01 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Chemmedchem, 7, 2012
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3T8H
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3SV2
 | | Human Thrombin In Complex With UBTHR105 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-07-12 | | 公開日 | 2012-06-20 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
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3T73
 | | Thermolysin In Complex With UBTLN22 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-07-29 | | 公開日 | 2012-08-01 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Chemmedchem, 7, 2012
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3T87
 | | Thermolysin In Complex With UBTLN28 | | 分子名称: | (2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl}amino)butanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-08-01 | | 公開日 | 2012-08-01 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Thermolysin Inhibition
To be Published
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5I06
 | | tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | | 登録日 | 2016-02-03 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
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3T5F
 | | Human Thrombin In Complex With MI340 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-07-27 | | 公開日 | 2012-08-01 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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3T7Q
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3T8G
 | | Thermolysin In Complex With UBTLN26 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-08-01 | | 公開日 | 2012-08-01 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Chemmedchem, 7, 2012
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5I03
 | | tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | | 登録日 | 2016-02-03 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
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5I02
 | | tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ... | | 著者 | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2016-02-03 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
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5I00
 | | tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ... | | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | | 登録日 | 2016-02-03 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
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5I07
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 1,2-ETHANEDIOL, 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | | 著者 | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2016-02-03 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
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3UWJ
 | | Human Thrombin In Complex With MI353 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-12-02 | | 公開日 | 2012-12-12 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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5I09
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3UNT
 | | tRNA-guanine transglycosylase E339Q mutant | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Jakobi, S, Heine, A, Klebe, G. | | 登録日 | 2011-11-16 | | 公開日 | 2012-11-14 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | | 主引用文献 | Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme.
Proteins, 82, 2014
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3T8C
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