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Binding characters of MEK-ligand complexes.

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posted on 19.06.2017, 17:42 by Zheng Zhao, Lei Xie, Philip E. Bourne

a) All MEK-ligand complex structures aligned using SMAP. b) Encoding all MEK-ligand interactions. Every row represents the MEK-ligand interaction fingerprint of one complex structure, and every column represents the interactions between the same amino acid in space and the bound ligand in different complex structures. Different colors represent the different types of fingerprint interactions: yellow, no interaction; blue, apolar interaction; red, apolar interaction + hydrogen bond interaction (protein as donor); deep red, hydrogen bond interaction (protein as donor); pink, polar interaction+ aromatic interaction; and grey, apolar interaction + hydrogen bond interaction (protein as acceptor). c) Spatial representation of MEK-ligand interactions. d) Pharmacophore modeling: H, hydrophobic group; R, aromatic ring; D, hydrogen-bond donor.