6.3.3.1 molecular modeling based on Escherichia coli crystal structure, and molecular dynamics simulation. The binding pocket is composed of residues Lys13, Thr14, Ala17, Leu18, Ile21, Arg26, Lys35, Glu38, Pro39, Glu40, Asp103, Leu105, Ile133, Gly135, Gly136, Gln137 and Thr138 745399