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Electrostatic potential distribution around the [η6-(p-cymene)Ru(Biot-p-L)Cl] cofactor (upper graph) and in the model of the cofactor binding pocket of the S112K SAV (lower graph). Two rings of the biotin moiety (a) are located in an interaction-rich pocket. The SO2 fragment (b) is in contact with Lys112 residue (c). The metal center (d) lies close to Lys121 (e). Isocontours at +0.25 a.u. (blue) and −0.075 a.u. (red). Results of DFT B3LYP/SDD calculations
