Binding dynamics of two water molecules constrained within the scytalone dehydratase binding pocket

Two water molecules reside between inhibitors and active site residues of s cytalone dehydratase. A molecular dynamics study is consistent with one wat er molecule binding less tightly than the other. Inhibitor binding studies with site-directed mutants indicate that the hydrogen bonding network aroun d the less mobile water molecule contributes much greater binding energy th an that around the more mobile one. (C) 1999 Elsevier Science Ltd. All righ ts reserved.