Mnova Binding

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 using different binding models.

Mnova Binding: 45-day FREE trial

product_icon_download 1. Download

Download Mnova for a suitable Operating System (below). No extra installer is required.

product_icon_install 2. Installation

Open Mnova and go to ‘Help/Get-Install Licenses’. Select ‘Evaluate’.

product_icon_license 3. License

Fill in the form to receive your trial license via e-mail.

Mnova Binding

Highlights

  • Intuitive workflow that allows you to analyze CSP titration spectra interactively or fully automatically.
  • Automatic peak movement tracking and measurement of chemical shift perturbations (CSPs), fitting them to the concentrations of ligands to compute Kd.
  • Provides tools for processing and stacking multiple 2D HSQC spectra. It displays them in different colors.
  • Corrects the automatic peak movement tracking in crowded spectral areas.
  • Easy exporting of CSP values for further studies of the ligand-protein binding models.

Mnova Binding

Features

Peak tracking

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

Markets

  • 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.