Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug Design
Fig 6
The neuraminidase (NA) structure of influenza A virus (PDB code: 1F8B).
A) The binding pocket for ligands in the neuraminidase (NA) of influenza A virus. The hydrophobic pocket consists of 17 residues (Ala118, Leu119, Asn151, Ser152, Leu156, Pro178, Ser198, Met222, Asp224, Ser246, Val247, Trp276, Tyr292, Ile294, Gln371, Leu406, and Phe425). B) The docking structure and salt-bridge interactions of 49 drugs (or ligands) in the binding pocket of neuraminidase (1F8B). There is a formal salt-bridge between the carboxyl group (–COO-) of the ligands and the residue Arg+-371. The other two arginine residues (Arg+-118 and Arg+-292) are on either side of the carboxyl group (–COO-), forming two partial salt-bridge bonds with the oxygen atoms of the carboxyl group. The three salt-bridge bonds are indicated by yellow circles.