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. 2015 Nov 23;11(12):1252–1258. doi: 10.1002/cmdc.201500507

Figure 5.

Figure 5

Time evolution, over the molecular dynamics (MD) production run of the COX‐1/ARN2508 system, of the distance (d nu, top graphs) and angle (θ nu, bottom graphs) for the nucleophilic attack between the Ser 530 nucleophile (O@Ser530) and the ARN2508 electrophile (C@ARN2508). Data are reported for both COX‐1 monomers Mnr‐A (left graphs) and Mnr‐B (right graphs). d nu and θ nu define the so‐called “Bürgi–Dunitz trajectory” for the nucleophilic attack, which is schematically represented on the left. Cut‐off ranges for d nu and θ nu favoring the nucleophilic attack are highlighted with a violet bar.