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Nucleic Acids Research Advance Access originally published online on April 24, 2009
Nucleic Acids Research 2009 37(Web Server issue):W441-W445; doi:10.1093/nar/gkp253
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Nucleic Acids Research, 2009, Vol. 37, No. suppl_2 W441-W445
Published by Oxford University Press 2009
This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/2.0/uk/) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

Articles

IC50-to-Ki: a web-based tool for converting IC50 to Ki values for inhibitors of enzyme activity and ligand binding

R. Z. Cer1, U. Mudunuri1, R. Stephens1 and F. J. Lebeda2,*

1Advanced Biomedical Computing Center, Advanced Technology Program, SAIC-Frederick Inc., NCI-Frederick, Frederick, MD 21702, USA and 2US Army Medical Research Institute for Infectious Diseases, Fort Detrick, MD 21702-5011, USA

*To whom correspondence should be addressed. Tel: +1 301 619 4279; Fax: +1 301 619 2348; Email: frank.lebeda{at}amedd.army.mil

Received February 6, 2009. Revised March 25, 2009. Accepted April 5, 2009.

A new web-server tool estimates Ki values from experimentally determined IC50 values for inhibitors of enzymes and of binding reactions between macromolecules (e.g. proteins, polynucleic acids) and ligands. This converter was developed to enable end users to help gauge the quality of the underlying assumptions used in these calculations which depend on the type of mechanism of inhibitor action and the concentrations of the interacting molecular species. Additional calculations are performed for nonclassical, tightly bound inhibitors of enzyme-substrate or of macromolecule-ligand systems in which free, rather than total concentrations of the reacting species are required. Required user-defined input values include the total enzyme (or another target molecule) and substrate (or ligand) concentrations, the Km of the enzyme-substrate (or the Kd of the target-ligand) reaction, and the IC50 value. Assumptions and caveats for these calculations are discussed along with examples taken from the literature. The host database for this converter contains kinetic constants and other data for inhibitors of the proteolytic clostridial neurotoxins (http://botdb.abcc.ncifcrf.gov/toxin/kiConverter.jsp).


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