Water stabilizes an alternate turn conformation in horse heart myoglobin

Alex Bronstein; Ailie Marx

doi:10.1038/s41598-023-32821-z

Water stabilizes an alternate turn conformation in horse heart myoglobin

Alex Bronstein, Ailie Marx

Computer Science

Technion - Israel Institute of Technology

Research output: Contribution to journal › Article › peer-review

Abstract

Comparison of myoglobin structures reveals that protein isolated from horse heart consistently adopts an alternate turn conformation in comparison to its homologues. Analysis of hundreds of high-resolution structures discounts crystallization conditions or the surrounding amino acid protein environment as explaining this difference, that is also not captured by the AlphaFold prediction. Rather, a water molecule is identified as stabilizing the conformation in the horse heart structure, which immediately reverts to the whale conformation in molecular dynamics simulations excluding that structural water.

Original language	English
Article number	6094
Journal	Scientific Reports
Volume	13
Issue number	1
DOIs	https://doi.org/10.1038/s41598-023-32821-z
State	Published - Dec 2023

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title = "Water stabilizes an alternate turn conformation in horse heart myoglobin",

abstract = "Comparison of myoglobin structures reveals that protein isolated from horse heart consistently adopts an alternate turn conformation in comparison to its homologues. Analysis of hundreds of high-resolution structures discounts crystallization conditions or the surrounding amino acid protein environment as explaining this difference, that is also not captured by the AlphaFold prediction. Rather, a water molecule is identified as stabilizing the conformation in the horse heart structure, which immediately reverts to the whale conformation in molecular dynamics simulations excluding that structural water.",

author = "Alex Bronstein and Ailie Marx",

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AB - Comparison of myoglobin structures reveals that protein isolated from horse heart consistently adopts an alternate turn conformation in comparison to its homologues. Analysis of hundreds of high-resolution structures discounts crystallization conditions or the surrounding amino acid protein environment as explaining this difference, that is also not captured by the AlphaFold prediction. Rather, a water molecule is identified as stabilizing the conformation in the horse heart structure, which immediately reverts to the whale conformation in molecular dynamics simulations excluding that structural water.

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Water stabilizes an alternate turn conformation in horse heart myoglobin

Abstract

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