LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery

We describe a graphical system for automatically generating multiple 2D diagrams of ligand–protein interactions from 3D coordinates. The diagrams portray the hydrogen-bond interaction patterns and hydrophobic contacts between the ligand(s) and the main-chain or side-chain elements of the protein. Th...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2011-10, Vol.51 (10), p.2778-2786
Main Authors: Laskowski, Roman A, Swindells, Mark B
Format: Article
Language:English
Subjects:
Amino Acid Sequence
Binding Sites
Biological and medical sciences
Databases, Protein
Drug Discovery - methods
Fundamental and applied biological sciences. Psychology
General pharmacology
Humans
Hydrogen bonds
Interactions. Associations
Intermolecular phenomena
Ligands
Medical sciences
Models, Molecular
Molecular biophysics
Molecular Sequence Data
Pharmaceutical technology. Pharmaceutical industry
Pharmacology. Drug treatments
Protein Binding
Protein Conformation
Proteins
Proteins - chemistry
Proteins - metabolism
R&D
Research & development
Sequence Homology, Amino Acid
Software
Software Description
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Description
Summary:We describe a graphical system for automatically generating multiple 2D diagrams of ligand–protein interactions from 3D coordinates. The diagrams portray the hydrogen-bond interaction patterns and hydrophobic contacts between the ligand(s) and the main-chain or side-chain elements of the protein. The system is able to plot, in the same orientation, related sets of ligand–protein interactions. This facilitates popular research tasks, such as analyzing a series of small molecules binding to the same protein target, a single ligand binding to homologous proteins, or the completely general case where both protein and ligand change.
ISSN:1549-9596
1549-960X
DOI:10.1021/ci200227u