3T5F
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![BU of 3t5f by Molmil](/molmil-images/mine/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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6T52
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![BU of 6t52 by Molmil](/molmil-images/mine/6t52) | Thrombin in Complex with a D-Phe-Pro-imidazole derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | 登録日 | 2019-10-15 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Thrombin in Complex with a D-Phe-Pro-imidazole derivative To Be Published
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3U98
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![BU of 3u98 by Molmil](/molmil-images/mine/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 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Thrombin Inhibition To be Published
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5JFD
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![BU of 5jfd by Molmil](/molmil-images/mine/5jfd) | Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | 分子名称: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-04-19 | 公開日 | 2017-05-24 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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1C5L
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![BU of 1c5l by Molmil](/molmil-images/mine/1c5l) | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | 分子名称: | CALCIUM ION, Hirudin, SODIUM ION, ... | 著者 | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | 登録日 | 1999-12-22 | 公開日 | 2000-12-22 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator. Chem.Biol., 7, 2000
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2ZFF
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![BU of 2zff by Molmil](/molmil-images/mine/2zff) | |
3U8R
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![BU of 3u8r by Molmil](/molmil-images/mine/3u8r) | Human thrombin complexed with D-Phe-Pro-D-Arg-Ile | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | 登録日 | 2011-10-17 | 公開日 | 2012-05-23 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Rational design and characterization of D-Phe-Pro-D-Arg-derived direct thrombin inhibitors. Plos One, 7, 2012
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6YSX
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![BU of 6ysx by Molmil](/molmil-images/mine/6ysx) | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | 登録日 | 2020-04-23 | 公開日 | 2021-05-12 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) To be published
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6Y02
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![BU of 6y02 by Molmil](/molmil-images/mine/6y02) | Thrombin in complex with 13k | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G, Abazi, N. | 登録日 | 2020-02-06 | 公開日 | 2021-02-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Thrombin in complex with 13k To be published
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6Y9H
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![BU of 6y9h by Molmil](/molmil-images/mine/6y9h) | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2), DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G, Abazi, N. | 登録日 | 2020-03-09 | 公開日 | 2021-03-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) To be published
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6YN3
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![BU of 6yn3 by Molmil](/molmil-images/mine/6yn3) | Thrombin in complex with 4-hydroxybenzamide (j89) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ... | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | 登録日 | 2020-04-10 | 公開日 | 2021-04-21 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Thrombin in complex with 4-hydroxybenzamide (j89) To be published
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3D49
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![BU of 3d49 by Molmil](/molmil-images/mine/3d49) | Thrombin Inhibition | 分子名称: | BENZAMIDINE, Hirudin variant-1, SODIUM ION, ... | 著者 | Baum, B, Heine, A, Klebe, G. | 登録日 | 2008-05-14 | 公開日 | 2009-04-14 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Understanding Thrombin Inhibition To be Published
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4YES
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![BU of 4yes by Molmil](/molmil-images/mine/4yes) | |
1C5N
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![BU of 1c5n by Molmil](/molmil-images/mine/1c5n) | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | 分子名称: | 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE, CALCIUM ION, Hirudin, ... | 著者 | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | 登録日 | 1999-12-22 | 公開日 | 2000-12-22 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator. Chem.Biol., 7, 2000
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5LPD
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![BU of 5lpd by Molmil](/molmil-images/mine/5lpd) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | 分子名称: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2016-08-12 | 公開日 | 2017-07-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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3UWJ
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![BU of 3uwj by Molmil](/molmil-images/mine/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 | 2023-12-06 | 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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1HFC
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![BU of 1hfc by Molmil](/molmil-images/mine/1hfc) | |
3RLY
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![BU of 3rly by Molmil](/molmil-images/mine/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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3QTO
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![BU of 3qto by Molmil](/molmil-images/mine/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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3SHA
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![BU of 3sha by Molmil](/molmil-images/mine/3sha) | Human Thrombin In Complex With UBTHR97 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | 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 (1.52 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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3EQ0
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![BU of 3eq0 by Molmil](/molmil-images/mine/3eq0) | Thrombin Inhibitor | 分子名称: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | 著者 | Baum, B, Heine, A, Klebe, G, Steinmetzer, T. | 登録日 | 2008-09-30 | 公開日 | 2009-08-18 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Thrombin Inhibition To be Published
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6TDT
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![BU of 6tdt by Molmil](/molmil-images/mine/6tdt) | Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ngo, K, Heine, A, Klebe, G. | 登録日 | 2019-11-10 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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5AFZ
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![BU of 5afz by Molmil](/molmil-images/mine/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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3RML
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![BU of 3rml by Molmil](/molmil-images/mine/3rml) | Human Thrombin in complex with MI331 | 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 (1.53 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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1VZQ
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![BU of 1vzq by Molmil](/molmil-images/mine/1vzq) | Complex of thrombin with designed inhibitor 7165 | 分子名称: | 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN VARIANT-2, ... | 著者 | Shaerer, K, Morgenthaler, M, Seiler, P, Diederich, F, Banner, D.W, Tschopp, T, Obst-Sander, U. | 登録日 | 2004-05-24 | 公開日 | 2005-06-20 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Enantiomerically Pure Thrombin Inhibitors for Exploring the Molecular-Recognition Features of the Oxyanion Hole Helv.Chim.Acta, 87, 2004
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