Abstract
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.
Keywords
Ligand (biochemistry)Drug discoveryProtein–protein interactionProtein ligandChemistryComputer scienceHydrogen bondOrientation (vector space)Computational biologyBiological systemMoleculeBiochemistryBiologyReceptorMathematicsGeometry
MeSH Terms
Amino Acid SequenceBinding SitesDatabasesProteinDrug DiscoveryHumansLigandsModelsMolecularMolecular Sequence DataProtein BindingProtein ConformationProteinsSequence HomologyAmino AcidSoftware
Affiliated Institutions
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Publication Info
- Year
- 2011
- Type
- article
- Volume
- 51
- Issue
- 10
- Pages
- 2778-2786
- Citations
- 6068
- Access
- Closed
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Cite This
Roman A. Laskowski,
Mark B. Swindells
(2011).
LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery.
Journal of Chemical Information and Modeling
, 51
(10)
, 2778-2786.
https://doi.org/10.1021/ci200227u
Identifiers
- DOI
- 10.1021/ci200227u
- PMID
- 21919503