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Journal Abstract Search

177 related items for PubMed ID: 22366545

  • 1. Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin.
    Biela A, Khayat M, Tan H, Kong J, Heine A, Hangauer D, Klebe G.
    J Mol Biol; 2012 May 18; 418(5):350-66. PubMed ID: 22366545
    [Abstract] [Full Text] [Related]

  • 2. Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect.
    Biela A, Sielaff F, Terwesten F, Heine A, Steinmetzer T, Klebe G.
    J Med Chem; 2012 Jul 12; 55(13):6094-110. PubMed ID: 22612268
    [Abstract] [Full Text] [Related]

  • 3. Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
    Ngo K, Collins-Kautz C, Gerstenecker S, Wagner B, Heine A, Klebe G.
    J Med Chem; 2020 Mar 26; 63(6):3274-3289. PubMed ID: 32011145
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  • 4. Thermodynamics of buried water clusters at a protein-ligand binding interface.
    Li Z, Lazaridis T.
    J Phys Chem B; 2006 Jan 26; 110(3):1464-75. PubMed ID: 16471698
    [Abstract] [Full Text] [Related]

  • 5. A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
    Katz BA, Elrod K, Luong C, Rice MJ, Mackman RL, Sprengeler PA, Spencer J, Hataye J, Janc J, Link J, Litvak J, Rai R, Rice K, Sideris S, Verner E, Young W.
    J Mol Biol; 2001 Apr 13; 307(5):1451-86. PubMed ID: 11292354
    [Abstract] [Full Text] [Related]

  • 6. Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin.
    Baum B, Muley L, Heine A, Smolinski M, Hangauer D, Klebe G.
    J Mol Biol; 2009 Aug 21; 391(3):552-64. PubMed ID: 19520086
    [Abstract] [Full Text] [Related]

  • 7. Crystal structure of a glutamate/aspartate binding protein complexed with a glutamate molecule: structural basis of ligand specificity at atomic resolution.
    Hu Y, Fan CP, Fu G, Zhu D, Jin Q, Wang DC.
    J Mol Biol; 2008 Sep 26; 382(1):99-111. PubMed ID: 18640128
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  • 9. Profiling the structural determinants for the selectivity of representative factor-Xa and thrombin inhibitors using combined ligand-based and structure-based approaches.
    Bhunia SS, Roy KK, Saxena AK.
    J Chem Inf Model; 2011 Aug 22; 51(8):1966-85. PubMed ID: 21761917
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  • 10. Van der Waals interactions dominate ligand-protein association in a protein binding site occluded from solvent water.
    Barratt E, Bingham RJ, Warner DJ, Laughton CA, Phillips SE, Homans SW.
    J Am Chem Soc; 2005 Aug 24; 127(33):11827-34. PubMed ID: 16104761
    [Abstract] [Full Text] [Related]

  • 11. Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
    Baum B, Muley L, Smolinski M, Heine A, Hangauer D, Klebe G.
    J Mol Biol; 2010 Apr 09; 397(4):1042-54. PubMed ID: 20156458
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  • 13. Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
    Biela A, Betz M, Heine A, Klebe G.
    ChemMedChem; 2012 Aug 09; 7(8):1423-34. PubMed ID: 22733601
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  • 14. Structural and thermodynamic study on aldose reductase: nitro-substituted inhibitors with strong enthalpic binding contribution.
    Steuber H, Heine A, Klebe G.
    J Mol Biol; 2007 May 04; 368(3):618-38. PubMed ID: 17368668
    [Abstract] [Full Text] [Related]

  • 15. Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
    Dullweber F, Stubbs MT, Musil D, Stürzebecher J, Klebe G.
    J Mol Biol; 2001 Oct 26; 313(3):593-614. PubMed ID: 11676542
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  • 17. Polarizable water networks in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with D-mannose 6-phosphate surrogates.
    Gresh N, de Courcy B, Piquemal JP, Foret J, Courtiol-Legourd S, Salmon L.
    J Phys Chem B; 2011 Jun 30; 115(25):8304-16. PubMed ID: 21650197
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