Computational Alanine Scanning Mutagenesis: Characterizing the hotspots of ILK-Ankyrin Repeat and PINCH1 Complex

DOI

10.2991/iccst-15.2015.17How to use a DOI?

Keywords

AMBER, ankyrin, cASM, hot-spot, ILK, MM-PBSA, PINCH, protein-protein interactions

Abstract

From the last two decades, computational alanine scanning mutagenesis (cASM) have been successively applied to a variety of protein complexes to study the energetics and structural characteristics of hot spot residues at protein interface. The cASM combines a continuum approach to model solvent interactions with a MM-based approach to atomistically model protein-protein interactions. In the present study, this methodology was used to study the hotspot residues involved in the binding complex of Integrin linked kinase containing Ankyrin repeats with PINCH1 which have profound effect in cell migration, spreading and signalling. Molecular dynamic simulations using a continuum solvent approach (MM-PB/GBSA) were used in one of our previous study and later alanine scanning with post processing protocol was done as a downstream analysis to predict accurately the differences in binding free energies in solution between wild-type and alanine mutated complexes ( Gbind).

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Vertika Gautam
AU  - Nadia Hanim Sabri
AU  - Wei Lim Chong
AU  - Sharifuddin M. Zain
AU  - Noorsaadah Abd. Rahman
AU  - Vannajan Sanghiran Lee
AU  - Anand Gaurav
PY  - 2015/01
DA  - 2015/01
TI  - Computational Alanine Scanning Mutagenesis: Characterizing the hotspots of ILK-Ankyrin Repeat and PINCH1 Complex
BT  - Proceedings of the 3rd International Conference on Computation for Science and Technology
PB  - Atlantis Press
SP  - 92
EP  - 94
SN  - 2352-538X
UR  - https://doi.org/10.2991/iccst-15.2015.17
DO  - 10.2991/iccst-15.2015.17
ID  - Gautam2015/01
ER  -