Abstract
Using the postulated mechanism for the enzyme estrone sulfatase (ES), we have determined a possible transition state for the reaction catalysed by ES as a representation of the active site. Using the derived structure, we have undertaken the molecular modelling of several steroidal and non-steroidal inhibitors in an attempt to rationalise the inhibitory activity of a number of potent inhibitors.
MeSH terms
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Catalytic Domain
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Coumarins / pharmacology
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Enzyme Inhibitors / chemistry
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Enzyme Inhibitors / pharmacology*
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Estrone / analogs & derivatives*
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Estrone / chemistry
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Estrone / pharmacology
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Inhibitory Concentration 50
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Models, Molecular*
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Protein Conformation
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Structure-Activity Relationship
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Sulfatases / antagonists & inhibitors
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Sulfatases / chemistry*
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Sulfatases / metabolism*
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Sulfonamides / pharmacology
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Sulfonic Acids
Substances
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Coumarins
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Enzyme Inhibitors
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Sulfonamides
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Sulfonic Acids
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estrone-3-O-sulfamate
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Estrone
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irosustat
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Sulfatases
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estrone sulfatase