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Hypothetical interaction between L-742,001 and residue Gly81 in PA-Nter. (A to C) Predicted disposition of L-742,001 into pocket P4. In the best-scoring binding poses predicted by our docking, the benzyl group of L-742,001 is directed toward pocket P4, which contains residue Gly81 (red in all panels) inside the tunnel (A and B). Panel C shows that the benzyl group of L-742,001 may establish a favorable hydrophobic interaction with Gly81 within a distance of ∼3 Å.
