Crowding-Induced Elongated Conformation of Urea-Unfolded
Apoazurin: Investigating the Role of Crowder Shape in Silico
Posted on 2019-04-09 - 00:00
Here, we show by
solution nuclear magnetic resonance measurements
that the urea-unfolded protein apoazurin becomes elongated when the
synthetic crowding agent dextran 20 is present, in contrast to the
prediction from the macromolecular crowding effect based on the argument
of volume exclusion. To explore the complex interactions beyond volume
exclusion, we employed coarse-grained molecular dynamics simulations
to explore the conformational ensemble of apoazurin in a box of monodisperse
crowders under strong chemically denaturing conditions. The elongated
conformation of unfolded apoazurin appears to result from the interplay
of the effective attraction between the protein and crowders and the
shape of the crowders. With a volume-conserving crowder model, we
show that the crowder shape provides an anisotropic direction of the
depletion force, in which a bundle of surrounding rodlike crowders
stabilize an elongated conformation of unfolded apoazurin in the presence
of effective attraction between the protein and crowders.
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Zegarra, Fabio
C.; Homouz, Dirar; Gasic, Andrei G.; Babel, Lucas; Kovermann, Michael; Wittung-Stafshede, Pernilla; et al. (2019). Crowding-Induced Elongated Conformation of Urea-Unfolded
Apoazurin: Investigating the Role of Crowder Shape in Silico. ACS Publications. Collection. https://doi.org/10.1021/acs.jpcb.9b00782
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AUTHORS (7)
FZ
Fabio
C. Zegarra
DH
Dirar Homouz
AG
Andrei G. Gasic
LB
Lucas Babel
MK
Michael Kovermann
PW
Pernilla Wittung-Stafshede
MC
Margaret S. Cheung