Abstract:
:Identifying conserved binding motifs is an efficient way to study protein-ligand recognition. Most 3D binding motifs only contain information from the protein side, and so motifs that combine information from both protein and ligand sides are desired. Here, we propose an algorithm called LibME (Ligand-binding Motif Extractor), which automatically extracts 3D binding motifs composed of the target ligand and surrounding conserved residues. We show that the motifs extracted by LibME for ATP and its analogs are highly similar to well-known motifs reported by previous studies. The superiority of our method to handle flexible ligands was also demonstrated using isocitric acid as an example. Finally, we show that these motifs, together with their visual exhibition, permit better investigating and understanding of protein-ligand recognition process.
journal_name
FEBS Open Biojournal_title
FEBS open bioauthors
He W,Liang Z,Teng M,Niu Ldoi
10.1002/2211-5463.12150subject
Has Abstractpub_date
2016-11-30 00:00:00pages
1331-1340issue
12issn
2211-5463pii
FEB412150journal_volume
6pub_type
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