INVESTIGADORES
CAPECE Luciana
congresos y reuniones científicas
Título:
Structural determinants for globin hexacoordination. A comparison between myoglobin and neuroglobin
Autor/es:
LUCIANA CAPECE; MARCELO A. MARTI; AXEL BIDON-CHANAL; ALEJANDRO D. NADRA; F. JAVIER LUQUE; DARIO A. ESTRIN
Lugar:
Aarhus, Dinamarca
Reunión:
Congreso; XVth International Conference on Oxygen Binding and Sensing Proteins; 2008
Institución organizadora:
University of Aarhus
Resumen:
<!--
@page { size: 21cm 29.7cm; margin: 2cm }
P { margin-bottom: 0.21cm }
-->
We
have studied high pressure effects on the 5c to 6c equilibrium in Ngb
and Mb by means of MD dynamics techniques. Using Steered Molecular
Dynamics (SMD) we have computed the free energy profiles for the
transition in normal and high pressure (3 kbar) conditions for both
proteins. In agreement with the observed experimental data our
results show that for both proteins high pressure enhances
hexacoordination. Based on the equilibrium and SMD trajectories
analysis we have shown that in Ngb the shift in equilibrium arises
due to an increase in the 6c to 5c transition barrier whereas in MB a
destabilization of the 5c seems to be responsible for the effect. Our
results also show that the main effect of high pressure is to reduce
the protein mobility without altering the structure in a significant
manner. Last but not least and in agreement with our previous results
on Ngb our data support the idea that the 6c to 5c equilibrium in
globins in controlled by the structure and dynamics of the CD loop.
&amp;lt;!-- @page { size: 21cm 29.7cm; margin: 2cm } P { margin-bottom: 0.21cm } --&amp;gt;