(Hydropathic INTeractions)

pH 3.5
pH 4.5
pH 5.5
hint! Interaction maps for binding of inhibitor PPA4 (see Cozzini et al., J. Med. Chem. 2002, 45, 2469-2483) bound to penicillopepsin at pH 3.5, 4.5 and 5.5. The blue contour surfaces correspond to hydrogen bonding between the phosphonate moeity on the PPA4 ligand and the aspartates (33 and 213) of the enzyme, while red contours represent unfavorable polar contacts (largely Coulombic repulsions). Note that as the pH is raised, the quality of the interaction significantly decreases in accordance with the measured binding constants (Bartlett et al., J. Org. Chem. 1990, 55, 6268-6274). Green contours, while not prominent here, represent hydrophobic-hydrophobic interactions between the inhibitor and enzyme. Molecular modeling and display software: Sybyl (Tripos, Inc.)

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SYBYL, Molecular Spreadsheet and CoMFA are products of Tripos, Inc., St. Louis, MO; DOCK is a copyrighted program of the Regents, University of California.