Chemical shift perturbation analysis for fragment-based drug discovery
A powerful tool that automatically processes 2D HSQC type of protein-ligand titration spectra, tracks the peak movement and computes the Kd‘s for multiple peaks.
Carries out statistical analysis on Kd‘s of multiple peaks and can also submit the measured CSPs to 3rd party software (AFFINImeter) for advanced analysis of binding isotherms using different binding models.
Mnova Binding includes a FREE 1-year license of AFFINImeter for NMR
AFFINImeter for Nuclear Magnetic Resonance allows the advanced analysis of binding isotherms from 2D NMR titrations to measure binding constants (KA). The binding isotherms are imported directly from the software Mnova and a series of advanced tools are available in AFFINImeter-NMR to get the most out of your NMR data including:
- Global analysis of binding isotherms.
- Analysis with complex binding model.
- Advanced algorithms to guarantee convergence avoiding local minima, as well as to assess the parameter uncertainties, the goodness of fit and result reliability.
Mnova Binding: 45-day FREE trial
Download Mnova for a suitable Operating System (below). No extra installer is required.
Open Mnova and go to ‘Help/Get-Install Licenses’. Select ‘Evaluate’.
Fill in the form to receive your trial license via e-mail.
Interactive & Batch processing modes
Stacked HSQC spectra with CSPs automatically tracked and measured. Figure on the left shows the movement of two assigned peaks . The one on the right shows the details of one of the tracked peaks, “13C-H”, including the ratios of concentrations of ligand/protein, the measured CSPs in either dimension, the normalized CSPs, and fitting results of Kd and error.
Measurements & fitting
The general tab of Chemical Shift Perturbation shows a listing of the color scheme for the titration spectra, protein concentrations, ligand concentrations, and ratio of concentrations of ligand vs protein.
It also shows a list of the CSP measurements and Kd fitting for all the analyzed peaks, and the average and standard error of the Kd’s.
Fully automated analysis
Series of titrations can be specified just by listing them sequentially in the “titration file”. Names for ligands used are coded in the “ligands file”. When CSP automatically runs the analysis it creates different Mnova files for each titration listed in “titration file” and Mnova documents are named accordingly to ligands’ names.
Academic, Government & Industrial
NMR specialists and medicinal chemists working in the fields of fragment-based drug discovery, SAR-by-NMR, and ligand-protein binding screening.
Researchers in general protein-protein, protein-ligand interaction studies using titration NMR methods.