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Characterization of Protein Tyrosine Phosphatase 1B Inhibition by Chlorogenic Acid and Cichoric Acid
Open accessAbstract
Protein tyrosine phosphatase 1B (PTP1B) is a known regulator of the insulin and leptin signaling pathways and is an active target for the design of inhibitors for the treatment of type II diabetes and obesity. Recently, cichoric acid (CHA) and chlorogenic acid (CGA) were predicted by docking methods to be allosteric inhibitors that bind distal to the active site. However, using a combination of steady-state inhibition kinetics, solution nuclear magnetic resonance experiments, and molecular dynamics simulations, we show that CHA is a competitive inhibitor that binds in the active site of PTP1B. CGA, while a noncompetitive inhibitor, binds in the second aryl phosphate binding site, rather than the predicted benzfuran binding pocket. The molecular dynamics simulations of the apo enzyme and cysteine-phosphoryl intermediate states with and without bound CGA suggest CGA binding inhibits PTP1B by altering hydrogen bonding patterns at the active site. This study provides a mechanistic understanding of the allosteric inhibition of PTP1B.
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Cites
Protein Tyrosine Phosphatases in the Human Genome
Alonso, A., Sasin, J., Bottini, N., Friedberg, I., Friedberg, I., Osterman, A., Godzik, A., Hunter, T., Dixon, J., & Mustelin, T. (2004) · Cell · doi:10.1016/j.cell.2004.05.018 · Cited by 1,886
PTP1B inhibition suggests a therapeutic strategy for Rett syndrome
Krishnan, N., Krishnan, K., Connors, C. R., Choy, M. S., Page, R., Peti, W., Van Aelst, L., Shea, S. D., & Tonks, N. K. (2015) · Journal of Clinical Investigation · doi:10.1172/jci80323 · Cited by 110
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Metadata
- Authors
- Lipchock, J. M., Hendrickson, H. P., Douglas, B. B., Bird, K. E., Ginther, P. S., Rivalta, I., Ten, N. S., Batista, V. S., & Loria, J. P.
- Affiliations
- Washington College (US)
- Yale University (US)
- Lyon 1 Université (FR)
- Department of Chemistry, Yale University, New Haven, Connecticut 06511, United States
- Corresponding author
- Lipchock, James M.
- Loria, J. Patrick
- Venue
- Biochemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-12-27
- Volume
- 56
- Issue
- 1
- Pages
- 96-106
- ISSN
- 0006-2960 (ISSN-L)
- 1520-4995
- PMC
- PMC5292209
- OpenAlex
- W2563038743
- Cited by
- 20
- References
- 2
- Citations by year
- 2025: 1 · 2024: 1 · 2023: 2 · 2022: 4 · 2021: 1 · 2020: 1 · 2019: 4 · 2018: 4 · 2017: 2
- FWCI
- 1.73
- Type
- journal article
- Language
- en
- Open access
- green
- www.ncbi.nlm.nih.gov
- Locations
- Biochemistry (publishedVersion)
- PubMed (publishedVersion)
- Europe PMC (PubMed Central) (acceptedVersion)
- PubMed Central (acceptedVersion)
- HAL (submittedVersion)
- Archivio istituzionale della ricerca (Alma Mater Studiorum Università di Bologna) (submittedVersion)
- Funders
- National Institute of General Medical Sciences (GM106121, GM112781)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Tyrosine Phosphatases
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Kinase Regulation and GTPase Signaling
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Keywords
- PTP1B, chlorogenic acid, cichoric acid, allosteric inhibition, competitive inhibition, non-competitive inhibition, enzyme inhibition mechanism, hydrogen bonding, type 2 diabetes, obesity, insulin signaling, leptin signaling
- MeSH terms
- Protein Domains, Algorithms, Allosteric Regulation, Binding Sites, Binding, Competitive, Caffeic Acids, Chlorogenic Acid, Enzyme Inhibitors, Humans, Hydrogen Bonding, Kinetics, Magnetic Resonance Spectroscopy, Protein Binding, Succinates, Catalytic Domain, Protein Tyrosine Phosphatase, Non-Receptor Type 1, Molecular Dynamics Simulation
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