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. Author manuscript; available in PMC: 2012 Dec 27.
Published in final edited form as: J Chem Inf Model. 2011 Dec 7;51(12):3247–3253. doi: 10.1021/ci200371z

Fig. 6.

Fig. 6

The dynamic pharmacophore models utilizing snapshots from MD trajectories with starting structure taken from PDB ID: (a) 2WJ1, (b) 3LJ6, and (c) 3LJ7. Also given is (d) a united model generated using snapshots from all three trajectories. For clarity, elements of all models are shown with radii of 1×RMSD and excluded volumes are not shown. Orange spheres require aromatic interactions and red spheres are hydrogen-bond acceptors. The catalytic Ser241 is shown in stick representation and the molecular surface, from 2WJ1, 3LJ6 or 3LJ7 appropriately, is shown in gray (Ser241 and the mesh do not represent any feature of the pharmacophore models).