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IsoMIF - Detection of Molecular Interaction Field Similarities

IsoMIF identifies binding site molecular interaction field similarities between proteins. The IsoMIF Finder Interface allows you to identify binding site molecular interaction field (MIF) similarities between a query structure and a database of pre-calculated MIFs or you own custom PDB entries. To run the program locally, get instructions and download the IsoMIF executables, click here.

Cite: Chartier M. and Najmanovich R. (2015) Detection of Binding Site Molecular Interaction Field Similarities. Journal of Chemical Information and Modeling.
PubMed | JCIM | PDF

Figure above shows the superimposition of the 3GEY and 1AHB (panel A) based on the MIF similarities found for 5 probes. The H-bond acceptor probes matched (Pannel B) shows the H-bonds made by 3GEY with the backbone amide of glycine 79 could be made by arginine 163 of 1AHB. While it doesn’t seem to be used in binding Pj34, the donor hydroxyl of serine 112 seems to have a counterpart with the backbone amide of isoleucine 71. Similarly there are many H-bond donor probes found and Figure (panel C) shows the acceptors atoms in each structure that are responsible for these similarities. Shared aromatic interactions are the result of favourable interaction energies between aromatic probes and tyrosine 117 or tyrosine 70 respectively that can make face-to-face aromatic interactions with the inhibitor (panel D)
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