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PDB: 480 件

5AFY
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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
4UD9
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BU of 4ud9 by Molmil
Thrombin in complex with 5-chlorothiophene-2-carboxamide
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-CHLORO-2-THIOPHENECARBOXAMIDE, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2014-12-09
公開日2015-08-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.124 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
4UE7
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BU of 4ue7 by Molmil
Thrombin in complex with 1-amidinopiperidine
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2014-12-16
公開日2015-08-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.129 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
4UEH
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BU of 4ueh by Molmil
Thrombin in complex with benzamidine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2014-12-17
公開日2015-08-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.16 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
4UDW
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BU of 4udw by Molmil
Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2014-12-12
公開日2015-08-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.16 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
5AF9
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BU of 5af9 by Molmil
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
3RM2
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BU of 3rm2 by Molmil
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
5AHG
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BU of 5ahg by Molmil
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
2BVR
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BU of 2bvr by Molmil
Human thrombin complexed with fragment-based small molecules occupying the S1 pocket
分子名称: 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE, ALPHA THROMBIN, HIRUDIN VARIANT-2
著者Neumann, T, Junker, H.-D, Keil, O, Burkert, K, Ottleben, H, Gamer, J, Sekul, R, Deppe, H, Feurer, A, Tomandl, D, Metz, G.
登録日2005-07-04
公開日2006-10-25
最終更新日2016-12-21
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Discovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Lett.Drug Des.Discovery, 2, 2005
3VXE
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BU of 3vxe by Molmil
Human alpha-thrombin-Bivalirudin complex at PD5.0
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, BIVALIRUDIN, Thrombin heavy chain, ...
著者Yamada, T, Kurihara, K, Masumi, K, Tamada, T, Tomoyori, K, Ohnishi, Y, Tanaka, I, Kuroki, R, Niimura, N.
登録日2012-09-12
公開日2013-09-04
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Neutron and X-ray crystallographic analysis of the human alpha-thrombin-bivalirudin complex at pD 5.0: protonation states and hydration structure of the enzyme-product complex
Biochim.Biophys.Acta, 1834, 2013
2UUF
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BU of 2uuf by Molmil
Thrombin-hirugen binary complex at 1.26A resolution
分子名称: CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ...
著者Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R.
登録日2007-03-02
公開日2007-09-04
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
5JZY
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BU of 5jzy by Molmil
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ...
著者Sandner, A, Heine, A, Klebe, G.
登録日2016-05-17
公開日2017-06-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
6FJT
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BU of 6fjt by Molmil
4-chloro-benzamidine in complex with thrombin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranylbenzenecarboximidamide, DIMETHYL SULFOXIDE, ...
著者Abazi, N, Heine, A, Klebe, G.
登録日2018-01-23
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献4-chloro-benzamidine in complex with thrombin
To be published
3SI4
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BU of 3si4 by Molmil
Human Thrombin In Complex With UBTHR104
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-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 (1.27 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
3U8O
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BU of 3u8o by Molmil
Human thrombin complexed with D-Phe-Pro-D-Arg-D-Thr
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
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 (1.28 Å)
主引用文献Rational design and characterization of D-Phe-Pro-D-Arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
5MM6
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BU of 5mm6 by Molmil
Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
分子名称: D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Marca, A, Sandner, A, Heine, A, Klebe, G.
登録日2016-12-08
公開日2017-12-20
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
to be published
2CN0
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BU of 2cn0 by Molmil
Complex of Recombinant Human Thrombin with a Designed Inhibitor
分子名称: 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ...
著者Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
登録日2006-05-17
公開日2006-11-06
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket
Chemmedchem, 1, 2006
2CF8
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BU of 2cf8 by Molmil
Complex of recombinant human thrombin with an inhibitor
分子名称: 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ...
著者Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
登録日2006-02-17
公開日2006-06-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
6TKL
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BU of 6tkl by Molmil
Non-cleavable tsetse thrombin inhibitor in complex with human alpha-thrombin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin, ...
著者Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B.
登録日2019-11-28
公開日2020-11-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
3SV2
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BU of 3sv2 by Molmil
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2023-12-06
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
6T56
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BU of 6t56 by Molmil
Thrombin in Complex with Benzylamine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZYLAMINE, GLYCEROL, ...
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2024-01-24
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Thrombin in Complex with Benzylamine
To Be Published
6T4A
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BU of 6t4a by Molmil
Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative
分子名称: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
著者Ngo, K, Collins, C, Heine, A, Klebe, G.
登録日2019-10-13
公開日2020-05-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.31 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
2UUJ
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BU of 2uuj by Molmil
Thrombin-hirugen-gw473178 ternary complex at 1.32A resolution
分子名称: CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ...
著者Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R.
登録日2007-03-03
公開日2007-09-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
6T3Q
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BU of 6t3q by Molmil
Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative
分子名称: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
著者Ngo, K, Collins, C, Heine, A, Klebe, G.
登録日2019-10-11
公開日2020-05-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.33 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
6YB6
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BU of 6yb6 by Molmil
Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c)
分子名称: 2-(aminomethyl)-5-chloranyl-benzene-1,4-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative, ...
著者Sandner, A, Heine, A, Klebe, G, Abazi, N.
登録日2020-03-16
公開日2021-03-31
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c)
To be published

222415

件を2024-07-10に公開中

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