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• W2045110975 abstract "We show that theoretical microscopic titration curves (THEMATICS) can be used to identify active-site residues in proteins of known structure. Results are featured for three enzymes: triosephosphate isomerase (TIM), aldose reductase (AR), and phosphomannose isomerase (PMI). We note that TIM and AR have similar structures but catalyze different kinds of reactions, whereas TIM and PMI have different structures but catalyze similar reactions. Analysis of the theoretical microscopic titration curves for all of the ionizable residues of these proteins shows that a small fraction (3-7%) of the curves possess a flat region where the residue is partially protonated over a wide pH range. The preponderance of residues with such perturbed curves occur in the active site. Additional results are given in summary form to show the success of the method for proteins with a variety of different chemistries and structures." @default.
• W2045110975 created "2016-06-24" @default.
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• W2045110975 date "2001-10-16" @default.
• W2045110975 modified "2023-10-18" @default.
• W2045110975 title "THEMATICS: A simple computational predictor of enzyme function from structure" @default.
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• W2045110975 doi "https://doi.org/10.1073/pnas.211436698" @default.
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