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MANORAA (Mapping Analogous Nuclei Onto Residue And Affinity) for identifying protein-ligand fragment interaction, pathways and SNPs. | LitMetric

MANORAA (Mapping Analogous Nuclei Onto Residue And Affinity) for identifying protein-ligand fragment interaction, pathways and SNPs.

Nucleic Acids Res

Integrative Computational BioScience (ICBS) Center, Mahidol University, Salaya, Nakhon Pathom 73170, Thailand Department of Biochemistry, Faculty of Science, Mahidol University, Ratchathewi, Bangkok 10400, Thailand.

Published: July 2016

AI Article Synopsis

Article Abstract

Protein-ligand interaction analysis is an important step of drug design and protein engineering in order to predict the binding affinity and selectivity between ligands to the target proteins. To date, there are more than 100 000 structures available in the Protein Data Bank (PDB), of which ∼30% are protein-ligand (MW below 1000 Da) complexes. We have developed the integrative web server MANORAA (Mapping Analogous Nuclei Onto Residue And Affinity) with the aim of providing a user-friendly web interface to assist structural study and design of protein-ligand interactions. In brief, the server allows the users to input the chemical fragments and present all the unique molecular interactions to the target proteins with available three-dimensional structures in the PDB. The users can also link the ligands of interest to assess possible off-target proteins, human variants and pathway information using our all-in-one integrated tools. Taken together, we envisage that the server will facilitate and improve the study of protein-ligand interactions by allowing observation and comparison of ligand interactions with multiple proteins at the same time. (http://manoraa.org).

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4987895PMC
http://dx.doi.org/10.1093/nar/gkw314DOI Listing

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