Homology-Modelled LuxR The model of

Homology-Modelled LuxR The model of LuxR was built using the protein sequence form the UniProt entry with the ID: P12746. The TraR protein of Agrobacterium tumefaciens (PDB ID: 2q0o) was used as the 3D template to build the model of LuxR. The QMEAN value of the model was − 1.58 and Global Model Quality Estimation (GMQE) value was 0.62 (Fig. 2a). The QMEANDisCo global score was found to be 0.63 ± 0.05. From these results the quality of the modelled LuxR can substantiated. Ramachandran plot analysis was done using MolProbity v4.4, suggesting ~ 95% of residues falling in the favoured region whereas only two amino acids 102Val and 125Pro causing torsional strain by improper psi and phi angles, accounting for 0.85% outlier, were found in the built model. Only one amino acid, 152Leu, was identified in the rotamer outlier region. Out of 1935 bonds found in the model, none showed discordant/inappropriate bond in MolProbity analysis. Hence, the model was repeatedly validated to be of a good quality and was used for further computational ligand–receptor interactions.