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. Author manuscript; available in PMC: 2013 Aug 29.

Published in final edited form as: J Chem Inf Model. 2012 Jun 25;52(7):1886–1897. doi: 10.1021/ci300121p

(a) Ligand-receptor interaction diagram of rhodanine derivative BI-MFM3 cocrystallized with the anthrax toxin lethal factor (1ZXV.pdb¹⁶) (MOE 2010.10). (b) Additional ligand-receptor interaction map of BI-MFM3 bound to LF (1ZXV.pdb¹⁶) (PoseViewWeb ⁶⁶). (c) MOLCAD Fast Connolly electron density surface of the LF active site (1ZXV.pdb¹⁶) with lipophilic potential mapping, shown with BI-MFM3; brown = highest lipophilicity; blue = highest hydrophobicity (SYBYL 8.0, Tripos, Inc.). (d) Preliminary LF inhibitor pharmacophore model UA2 derived from three closely related rhodanine analogs²⁴; green spheres = hydrophobic features; red sphere = anionic feature (visualized in MOE 2010.10).

(a) Ligand-receptor interaction diagram of rhodanine derivative BI-MFM3 cocrystallized with the anthrax toxin lethal factor (1ZXV.pdb¹⁶) (MOE 2010.10). (b) Additional ligand-receptor interaction map of BI-MFM3 bound to LF (1ZXV.pdb¹⁶) (PoseViewWeb ⁶⁶). (c) MOLCAD Fast Connolly electron density surface of the LF active site (1ZXV.pdb¹⁶) with lipophilic potential mapping, shown with BI-MFM3; brown = highest lipophilicity; blue = highest hydrophobicity (SYBYL 8.0, Tripos, Inc.). (d) Preliminary LF inhibitor pharmacophore model UA2 derived from three closely related rhodanine analogs²⁴; green spheres = hydrophobic features; red sphere = anionic feature (visualized in MOE 2010.10).