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The present paper describes a theoretical approach to the catalytic reaction mechanism involved in the conversion of 5-androstene-3,17-dione to 4-androstene-3,17-dione. The model incorporates the side chains of the residues tyrosine (Tyr 14 ), aspartate (Asp 38 ) and aspartic acid (Asp 99 ) of the enzyme Δ 5 -3-ketosteroid isomerase (KSI; EC 5.3.3.1). The reaction involves...
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