Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug Design
Fig 1
The side chain structures of the 8 amino acids involved in the salt-bridge and cation-π interactions.
A) The protonated Arg+ is simplified as the NH2CHNH2+ cation. B) The protonated Lys+ is simplified as the CH3NH3 + cation. C) The side chain of acidic amino acid Asp is represented by CH3COOH. D) The side chain of acidic amino acid Glu is represented by C2H5COOH. E) The side chain of the aromatic amino acid Phe is C6H6. F) The side chain of the aromatic amino acid Tyr is C6H5OH. G) The side chain of the aromatic amino acid Trp is the indole ring. H) The side chain of the aromatic amino acid His is the imidazole group. I) The side chain of the amino acid Asn is CH3CONH2. J) The side chain of the amino acid Gln is C2H5CONH2.