2D representations to speed drug discovery.

Easy to use.

Automated comparisons of multiple ligand complexes.

Fully editable and configurable

Links to both PyMol and RasMol

ebisu group

chemogenomix © 2012

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Other Case Study

HIV Protease with atazanavir

Data Input

Whatever you wish to investigate just input coordinate files that obey the PDB format.


PC, Linux, MacOSX


Software Integration

Scripts link out to Pymol and RasMol


c-abl bound to
imatinib (2hyy, left)
compound PRC (1fpu, right).
Tanimoto coefficient = 0.93

Unconserved interactions are highlighted in the top figure whereas the conserved interactions identified in the bottom views. Split (left) and merged (below) views are available.

2. Homologous Proteins Same Ligand

Imatinib with homologues c-abl (2hyy) and c-kit (1t46).
The two sequences have 36% sequence identity. Conserved interactions predominate so unconserved interactions are highlighted.

3. Homologous Proteins Different Ligands

Imatinib complex with homologue c-kit (2hyy) and amino pyrimidine reverse amide with lck (1t46). 37% sequence identity and 0.85 Tanimoto coefficient. Large difference in binding reflected in the Ligplot+. Again the Ligplot+ ability to highlight dis-similar interactions is used here.

Ligplot+ can display multiple 2D structure representations

Built on Ligplot the world’s first 2D display tool

Simply plot structures in turn and use editing tool if for preferred orientation.

Subsequent plots follow the template set by the first structure.

Protein-Protein Interaction Plots

Ligplot+ for protein-protein interactions.

Ideal for antibody-antigen interactions and receptor analysis

1. Same Protein Different Ligands