Screening of the Active Site from Water by the Incoming Ligand Triggers Catalysis and Inhibition in Serine Proteases

Keyphrases

• Active Sites 100%
• Tetrahedral Complexes 100%
• Serine Protease 100%
• Histidine 100%
• Water Solvation 100%
• Chymotrypsin 66%
• Free Enzyme 66%
• Chemical Reaction 33%
• Transition State 33%
• Catalytic Reaction 33%
• Solvate 33%
• Functional Groups 33%
• DFT Calculations 33%
• Water Exposure 33%
• Ligand Binding 33%
• General Acid-base Catalysis 33%
• Analytical Expression 33%
• Enzyme Active Site 33%
• Quantum Mechanical 33%
• B-type 33%
• Relative Stability 33%
• Trifluoromethyl Ketones 33%
• Molecular Clusters 33%
• Switch-off 33%
• Role of Water 33%
• Total Charges 33%
• Imidazole Ring 33%
• Transition State Inhibitors 33%
• Ionizable 33%
• Ionizable Groups 33%
• Approaches to Study 33%

Chemistry

• % Inhibition 100%
• Solvation 100%
• Histidine 100%
• Serine 100%
• Ketone 33%
• Transition State 33%
• Density Functional Theory 33%
• Molecular Cluster 33%
• Base Catalysis 33%
• Transition State Analog 33%
• Imidazole 33%
• Catalytic Reaction 33%