Figure 1 | Scientific Reports

Figure 1

From: Virtual Screening, pharmacophore development and structure based similarity search to identify inhibitors against IdeR, a transcription factor of Mycobacterium tuberculosis

Figure 1

IdeR crystal structure and docking sites employed in this study. This figure depicts the spatial arrangement of IdeR, DNA and the docking sites. (a) IdeR homodimers bound to the cognate DNA sequence. (b) Docking site 1 at the DNA binding helix of IdeR. (c) Docking site 2 at the DNA binding helix of IdeR. (d) The spatial arrangement of docking site 1 with the metal binding site 1 (green) and site 2 (red) and cognate DNA sequence. (e) Distance between Gln 43 (present in the DNA binding helix) to the metal binding site 1 (27.085 Å) and site 2 (19.233 Å). It is evident from the distances depicted, the metal binding sites are far away from the DNA binding helix. (f) Distance between Gln 43 and metal binding sites along with the IdeR tertiary structure. (Images a to d were generated by using the software Autodock 4.225 and e, f were generated by using the software chimera43).

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