3PGI
 
 | | Endothiapepsin in complex with a fragment | | 分子名称: | Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-02 | | 公開日 | 2011-10-26 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PI0
 | | Endothiapepsin in complex with a fragment | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-05 | | 公開日 | 2011-11-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3SHC
 | | Human Thrombin In Complex With UBTHR101 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide, Hirudin variant-2, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-06-16 | | 公開日 | 2012-06-20 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 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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3SI3
 | | Human Thrombin In Complex With UBTHR103 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-06-17 | | 公開日 | 2012-06-20 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.55 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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3S3J
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3RMM
 | | Human Thrombin in complex with MI332 | | 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 | 2011-04-21 | | 公開日 | 2012-04-25 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.58 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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3RM2
 | | Human Thrombin in complex with MI003 | | 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 | 2011-04-20 | | 公開日 | 2012-04-25 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.23 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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5AHG
 | | Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine | | 分子名称: | ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2015-02-06 | | 公開日 | 2015-08-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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3RLY
 | | Human Thrombin in complex with MI329 | | 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 | 2011-04-20 | | 公開日 | 2012-04-25 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.51 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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3RMN
 | | Human Thrombin in complex with MI341 | | 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 | 2011-04-21 | | 公開日 | 2012-04-25 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.78 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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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 | 2023-12-06 | | 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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3PLD
 | | Endothiapepsin in complex with a fragment | | 分子名称: | 4-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-11-15 | | 公開日 | 2011-11-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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5AF9
 | | Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-N-(pyridin-2-yl)benzamide, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2015-01-20 | | 公開日 | 2015-08-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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3QTO
 | | Thrombin Inhibition by Pyridin Derivatives | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-02-23 | | 公開日 | 2012-02-29 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.52 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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5AFZ
 | | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2015-01-27 | | 公開日 | 2015-08-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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5AFY
 | | Thrombin in complex with 3-chloro-benzamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ... | | 著者 | Ruehmann, E, Heine, A, Klebe, G. | | 登録日 | 2015-01-27 | | 公開日 | 2015-08-26 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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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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3RM0
 | | Human Thrombin in complex with MI354 | | 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 | 2011-04-20 | | 公開日 | 2012-04-25 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.34 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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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 | 2023-09-13 | | 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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3T8H
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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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