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Figure 2 | BMC Structural Biology

Figure 2

From: Differential molecular information of maurotoxin peptide recognizing IKCa and Kv1.2 channels explored by computational simulation

Figure 2

Structural view of the four selected MTX-IK Ca channel-binding modes along with the comparison of the calculated and experimental effects. Each row of figures is as follows: (top) the different spatial orientations of MTX in its complex with the IKCa channel from four main binding modes; (middle) the representative positions of the Lys23 and Tyr32 side chains in four main binding modes distinguished by different colors; (bottom) the comparison of the calculated and experimental effects for the five alanine mutations of MTX on the binding affinity toward the IKCa channel after 500-ps unrestrained MDS. The calculated results are normalized values of ΔΔGbinding, whereas the experimental results are obtained as k b T ln [IC50(mutant)/IC50(wt)].

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