ArticleThe Journal of biological chemistry2013
High accuracy in silico sulfotransferase models.
Article in The Journal of biological chemistry, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed.
- A simple method to measure sulfonation in man using paracetamol as probe drug.Scientific reports · 2021Trial
- From Steroid and Drug Metabolism to Glycobiology, Using Sulfotransferase Structures to Understand and Tailor Function.Drug metabolism and disposition: the biological fate of chemicals · 2022Review
- Article
- Migraine susceptibility is modulated by food triggers and analgesic overuse via sulfotransferase inhibition.The journal of headache and pain · 2022Article
- Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases.Molecules (Basel, Switzerland) · 2021Article
- Insights into the substrate binding mechanism of SULT1A1 through molecular dynamics with excited normal modes simulations.Scientific reports · 2021Article
- An activity-based fluorescent sensor for the detection of the phenol sulfotransferase SULT1A1 in living cells.RSC chemical biology · 2021Article
- Sulfation pathways from red to green.The Journal of biological chemistry · 2019Review
- Allosteres to regulate neurotransmitter sulfonation.The Journal of biological chemistry · 2019Article
- The Role of Next-Generation Sequencing in Pharmacogenetics and Pharmacogenomics.Cold Spring Harbor perspectives in medicine · 2019Review
- Arenobufagin is a novel isoform-specific probe for sensing human sulfotransferase 2A1.Acta pharmaceutica Sinica. B · 2018Article
- A high frequency missense SULT1B1 allelic variant (L145V) selectively expressed in African descendants exhibits altered kinetic properties.Xenobiotica; the fate of foreign compounds in biological systems · 2018Article
- The NSAID allosteric site of human cytosolic sulfotransferases.The Journal of biological chemistry · 2017Article
- Tetrahydrobiopterin regulates monoamine neurotransmitter sulfonation.Proceedings of the National Academy of Sciences of the United States of America · 2017Article
- Updated perspectives on the cytosolic sulfotransferases (SULTs) and SULT-mediated sulfation.Bioscience, biotechnology, and biochemistry · 2017Review
- Rare genetic variants in cellular transporters, metabolic enzymes, and nuclear receptors can be important determinants of interindividual differences in drug response.Genetics in medicine : official journal of the American College of Medical Genetics · 2017Article
- The structure of the catechin-binding site of human sulfotransferase 1A1.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- Investigating the substrate binding mechanism of sulfotransferase 2A1 based on substrate tunnel analysis: a molecular dynamics simulation study.Journal of molecular modeling · 2016Article
- Isozyme Specific Allosteric Regulation of Human Sulfotransferase 1A1.Biochemistry · 2016Article
- Controlling Sulfuryl-Transfer Biology.Cell chemical biology · 2016Article
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4 authors.
Funding
Abstract
Predicting enzymatic behavior in silico is an integral part of our efforts to understand biology. Hundreds of millions of compounds lie in targeted in silico libraries waiting for their metabolic potential to be discovered. In silico "enzymes" capable of accurately determining whether compounds can inhibit or react is often the missing piece in this endeavor. This problem has now been solved for the cytosolic sulfotransferases (SULTs). SULTs regulate the bioactivities of thousands of compounds--endogenous metabolites, drugs and other xenobiotics--by transferring the sulfuryl moiety (SO3) from 3'-phosphoadenosine 5'-phosphosulfate to the hydroxyls and primary amines of these acceptors. SULT1A1 and 2A1 catalyze the majority of sulfation that occurs during human Phase II metabolism. Here, recent insights into the structure and dynamics of SULT binding and reactivity are incorporated into in silico models of 1A1 and 2A1 that are used to identify substrates and inhibitors in a structurally diverse set of 1,455 high value compounds: the FDA-approved small molecule drugs. The SULT1A1 models predict 76 substrates. Of these, 53 were known substrates. Of the remaining 23, 21 were tested, and all were sulfated. The SULT2A1 models predict 22 substrates, 14 of which are known substrates. Of the remaining 8, 4 were tested, and all are substrates. The models proved to be 100% accurate in identifying substrates and made no false predictions at Kd thresholds of 100 μM. In total, 23 "new" drug substrates were identified, and new linkages to drug inhibitors are predicted. It now appears to be possible to accurately predict Phase II sulfonation in silico.
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