Figure 2: Computational analysis of TALE RVD specificity. | Nature Communications

Figure 2: Computational analysis of TALE RVD specificity.

From: Comprehensive interrogation of natural TALE DNA-binding modules and transcriptional repressor domains

Figure 2

We performed extensive free FEP calculations for the relative binding affinities between the TALE and its bound DNA. Images show the three-dimensional configuration and results of the free-energy calculation for NN:G (a) and NH:G (b) interactions from one repeat in the TALE–DNA complex. The second amino acid (aa) of the guanine-recognizing RVD (that is, asparagine for RVD NN and histidine for RVD NH) and the guanine base of the bound double-stranded DNA are presented in space filling model and labelled. The free-energy calculation results are listed below their corresponding structures.

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