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- W4306194636 abstract "Decades of structure-function studies have established our current extensive understanding of enzymes. However, traditional structural models are snapshots of broader conformational ensembles of interchanging states. We demonstrate the need for conformational ensembles to understand function, using the enzyme ketosteroid isomerase (KSI) as an example. Comparison of prior KSI cryogenic x-ray structures suggested deleterious mutational effects from a misaligned oxyanion hole catalytic residue. However, ensemble information from room-temperature x-ray crystallography, combined with functional studies, excluded this model. Ensemble-function analyses can deconvolute effects from altering the probability of occupying a state ( P -effects) and changing the reactivity of each state ( k -effects); our ensemble-function analyses revealed functional effects arising from weakened oxyanion hole hydrogen bonding and substrate repositioning within the active site. Ensemble-function studies will have an integral role in understanding enzymes and in meeting the future goals of a predictive understanding of enzyme catalysis and engineering new enzymes." @default.
- W4306194636 created "2022-10-14" @default.
- W4306194636 creator A5007217949 @default.
- W4306194636 creator A5047719348 @default.
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- W4306194636 creator A5076625801 @default.
- W4306194636 date "2022-10-14" @default.
- W4306194636 modified "2023-09-30" @default.
- W4306194636 title "Ensemble-function relationships to dissect mechanisms of enzyme catalysis" @default.
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