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The peptide sequences were submitted to the Phyre online molecular modelling server (http://www.sbg.bio.ic.ac.uk/~phyre/) [ 49].
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The structures were created from the homology molecular modeling server SWISS-MODEL [ 28], a free online program of Swiss Institute of Bioinformatics.
If good templates are found, the best covered domain is then modeled using a maximum of 2. Geno3D [ 29] (http://geno3d-pbil.ibcp.fr) is an automatic web server for protein molecular modelling.
The SOMA2 environment [1 3] is a web server based system offering a framework for integrating molecular modelling applications, including molecular data exchange.
A molecular model of the HIV-2 gp125 monomer (subtype SBL6669isy; GeneBank ID J04498) was generated using the SWISS-MODEL protein modelling server [72] based on the published crystal structure of the V3-containing gp120 molecule (PDB ID 2B4C; [18]).
Molecular Modelling.
PS is an automated homology modelling server.
Computational predictions and molecular modeling were carried out using PROPKA server and SWISS-MODEL server, respectively.
The presence of the highly conserved motif "EPN" and "WND" in the CTLD of PdC-Lectin argues in favour of the specificity for mannose binding in a Ca2+-dependent manner [ 53] and the molecular model obtained using the MODWEB server reveals that all residues involved in this binding specificity are located in similar predicted structures by comparison with the human DC-SIGNR CRD.
CADD has been widely used in many drug design studies [ 16, 17] which include molecular modeling approaches [ 18] and web server calculation [ 19, 20].
The three-dimensional (3D) structure comparison between the template and the molecular model was made using Superpose web server [ 83].
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