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CYP11A1 in complex with (22R)-22-hydroxycholesterol, sitting drop vapour diffusion methdo, mixing of 0.001 ml of 23 mg/ml protein in 50 mM potassium phosphate, pH 7.2, 20% glycerol, 0.1 M NaCl, 0.1% octyl pentaethylene glycol ether, 1 mM EDTA, and 0.05 mM (22R)-22-hydroxycholesterol, with 0.001 ml of precipitant solution containing 14% PEG 1000, 20% glycerol, 12% JEFFAMINE ED-2001, 0.1 M MES, pH 7.0, and 10% isopropyl alcohol, 18°C, overnight, X-ray diffraction structure determination and analysis at 2.8 A resolution, molecular replacement using rat mitochondrial CYP24A1
dispersion-corrected density functional theoretical calculations. The hydrogen bond effect of a water molecule within the active site lowers the energy barrier significantly. The adjacent hydrogen bond between the hydroxyl group of the substrate and the oxo group of compound I in the second hydroxylation affects the H-abstraction significantly and also affects the transition state by bending the alignment of the C-H-O moiety. The reactions proceed via a typical two-state reactivity mechanism
Results 1 - 2 of 2