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 Vol. 51; no. 10; p. 2778
Main Authors: Laskowski, Roman A, Swindells, Mark B
Format: Journal Article
Language:English
Published: United States 24.10.2011
Subjects:
Amino Acid Sequence
Binding Sites
Databases, Protein
Drug Discovery - methods
Humans
Ligands
Models, Molecular
Molecular Sequence Data
Protein Binding
Protein Conformation
Proteins - chemistry
Proteins - metabolism
Sequence Homology, Amino Acid
Software
ISSN:1549-960X, 1549-960X
Online Access:Get more information
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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.
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ISSN:1549-960X
1549-960X
DOI:10.1021/ci200227u