Determinants of neuroglobin plasticity highlighted by joint coarse-grained simulations and high pressure crystallography

Scientific Reports
Nathalie Colloc'hEric Girard

Abstract

Investigating the effect of pressure sheds light on the dynamics and plasticity of proteins, intrinsically correlated to functional efficiency. Here we detail the structural response to pressure of neuroglobin (Ngb), a hexacoordinate globin likely to be involved in neuroprotection. In murine Ngb, reversible coordination is achieved by repositioning the heme more deeply into a large internal cavity, the "heme sliding mechanism". Combining high pressure crystallography and coarse-grain simulations on wild type Ngb as well as two mutants, one (V101F) with unaffected and another (F106W) with decreased affinity for CO, we show that Ngb hinges around a rigid mechanical nucleus of five hydrophobic residues (V68, I72, V109, L113, Y137) during its conformational transition induced by gaseous ligand, that the intrinsic flexibility of the F-G loop appears essential to drive the heme sliding mechanism, and that residue Val 101 may act as a sensor of the interaction disruption between the heme and the distal histidine.

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Citations

Jul 11, 2019·Journal of the Royal Society, Interface·Sophie Sacquin-Mora

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Methods Mentioned

BETA
chip
irradiating

Software Mentioned

SCALA
CCP4
BUCCANEER
PHASER
Coot
CRISTAL
ProPHet ( Probing Protein Heterogeneity )
HPMX
CASTp
TRUNCATE

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