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The centroid shift describes the distance within the plane of a sulfur atom from the center of the aromatic ring. (a) Pyrimidine···Met790 geometry observed in the 6/TMLR complex: centroid shift ≈ 1.375 Å, height ≈ 3.34 Å measured roughly perpendicular to the plane at 92.9°. (b) Distribution of gatekeeper methionine sulfur in the proximity of a ligand aromatic ring for methionine-gatekeeper kinases in the PDB.
