Allosteric signalling paths in hemoglobin: a protein dynamics network analysis

Monza, E.; Blouin, G.; Spiro, T. G.; Guallar, V.

doi:10.1101/134288

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bioRxiv · 10.1101/134288

Allosteric signalling paths in hemoglobin: a protein dynamics network analysis

Monza, E.·Blouin, G.·Spiro, T. G.·Guallar, V.

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Abstract

Hemoglobin is the paradigm of cooperative protein-ligand binding. Cooperativity is the consequence of inter-subunit allosteric communication: binding at one site increases the affinity of the others. Despite half a century of studies, the mechanism behind oxygen binding in hemoglobin is not fully understood yet. In particular, it is not clear if cooperativity arises from preferential inter-subunit channels and which residues propagate the allosteric signal from one heme to the others. In this work, the heme-heme dynamical interactions have been mapped through a network-based analysis of residue conformational fluctuations, as described by molecular dynamics simulations. In particular, it was possible to suggest which inter-subunit interactions are mostly responsible of allosteric signalling and, within each pair of subunits, which protein fragments convey such signalling process.

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Monza, E., Blouin, G., Spiro, T. G., Guallar, V.. 2017-09-10. Allosteric signalling paths in hemoglobin: a protein dynamics network analysis. https://doi.org/10.1101/134288

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