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

Published version
Peer-reviewed

Type

Article

Change log

Authors

Tanramluk, Duangrudee  ORCID logo  https://orcid.org/0000-0002-9080-3303
Narupiyakul, Lalita 
Akavipat, Ruj 
Gong, Sungsam 
Charoensawan, Varodom 

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).

Description

Keywords

Databases, Protein, Humans, Imaging, Three-Dimensional, Internet, Ligands, Polymorphism, Single Nucleotide, Protein Binding, Proteins, Software, User-Computer Interface

Journal Title

Nucleic Acids Res

Conference Name

Journal ISSN

0305-1048
1362-4962

Volume Title

44

Publisher

Oxford University Press (OUP)