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.
This research output has an Altmetric Attention Score of 4. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 05 October 2017.
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#11,900,255
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Outputs from Proceedings of the National Academy of Sciences of the United States of America
#82,551
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Outputs of similar age
#27,636
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Outputs of similar age from Proceedings of the National Academy of Sciences of the United States of America
#377
of 540 outputs
Altmetric has tracked 34,360,889 research outputs across all sources so far. This one has received more attention than most of these and is in the 64th percentile.
So far Altmetric has tracked 118,929 research outputs from this source. They typically receive a lot more attention than average, with a mean Attention Score of 40.1. This one is in the 29th percentile – i.e., 29% of its peers scored the same or lower than it.
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We're also able to compare this research output to 540 others from the same source and published within six weeks on either side of this one. This one is in the 29th percentile – i.e., 29% of its contemporaries scored the same or lower than it.
