Key diffusion mechanisms involved in regulating bidirectional water permeation across E. coli outer membrane lectin

Sachdeva, S and Kolimi, Narendar and Nair, S A and Rathinavelan, Thenmalarchelvi (2016) Key diffusion mechanisms involved in regulating bidirectional water permeation across E. coli outer membrane lectin. Scientific Reports. pp. 1-14. ISSN 2045-2322

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Capsular polysaccharides (CPSs) are major bacterial virulent determinants that facilitate host immune evasion. E. coli group1 K30CPS is noncovalently attached to bacterial surface by Wzi, a lectin. Intriguingly, structure based phylogenetic analysis indicates that Wzi falls into porin superfamily. Molecular dynamics (MD) simulations further shed light on dual role of Wzi as it also functions as a bidirectional passive water specific porin. Such a functional role of Wzi was not realized earlier, due to the occluded pore. While five water specific entry points distributed across extracellular &periplasmic faces regulate the water diffusion involving different mechanisms, a luminal hydrophobic plug governs water permeation across the channel. Coincidently, MD observed open state structure of "YQF" triad is seen in sugar-binding site of sodium-galactose cotransporters, implicating its involvement in K30CPS surface anchorage. Importance of Loop 5 (L5) in membrane insertion is yet another highlight. Change in water diffusion pattern of periplasmic substitution mutants suggests Wzi's role in osmoregulation by aiding in K30CPS hydration, corroborating earlier functional studies. Water molecules located inside β-barrel of Wzi crystal structure further strengthens the role of Wzi in osmoregulation. Thus, interrupting water diffusion or L5 insertion may reduce bacterial virulence.

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IITH Creators:
IITH CreatorsORCiD
Rathinavelan, Thenmalarchelvi
Item Type: Article
Additional Information: The authors thank high performance computing facility of IITH, CDAC and IUAC.
Subjects: Others > Biotechnology
Divisions: Department of Biotechnology
Depositing User: Team Library
Date Deposited: 12 Jul 2016 06:38
Last Modified: 03 Jul 2018 05:42
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