Dynamic Coupling of Tyrosine 185 with the Bacteriorhodopsin Photocycle, as Revealed by Chemical Shifts, Assisted AF-QM/MM Calculations and Molecular Dynamic Simulations.

Sijin Chen, Xiaoyan Ding, Chao Sun, Anthony Watts, Xiao He, Xin Zhao

Open access · goldAbstract read

In one paragraph

Article in International journal of molecular sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it

0cells of the map it votes in

1citing papers in PubMed

0.1field-weighted citation impact, top 59% of its field

1 · What the graph read from it

What it found

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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

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3 · Its place in the literature

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1 citing paper in PubMed, 1 citations in OpenAlex.

Multitasking Pharmacophores Support Cabotegravir-Based Long-Acting HIV Pre-Exposure Prophylaxis (PrEP).Molecules (Basel, Switzerland) · 2024
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5 · Who and what money

Authors and funding

6 authors at 3 institutions in 2 countries.

Sijin ChenSchool of Physics and Electronic Science, East China Normal University, 500 Dongchuan Road, Minhang District, Shanghai 200241, China.

Xiaoyan DingSchool of Physics and Electronic Science, East China Normal University, 500 Dongchuan Road, Minhang District, Shanghai 200241, China.

Chao SunSchool of Physics and Electronic Science, East China Normal University, 500 Dongchuan Road, Minhang District, Shanghai 200241, China.

Anthony WattsDepartment of Biochemistry, University of Oxford, South Park Road, Oxford OX1 3QU, UK.

Xiao HeShanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.ORCID 0000-0002-4199-8175

Xin ZhaoSchool of Physics and Electronic Science, East China Normal University, 500 Dongchuan Road, Minhang District, Shanghai 200241, China.

East China Normal University · CNUniversity of Oxford · GBNew York University Shanghai · CN

Funding

National Key R&D Program of China 2016YFA0501700 and 2019YFA0905201National Natural Science Foundation of China 21922301, 21673074, and 21761132022National Natural Science Foundation of China 30970657, 21475045, and 22074040Natural Science Foundation of Shanghai Municipality 18ZR1412600Natural Science Foundation of Shanghai Municipality 19ZR1416300Shanghai Pujiang Program 09PJ1404300

6 · The paper itself

Abstract

Aromatic residues are highly conserved in microbial photoreceptors and play crucial roles in the dynamic regulation of receptor functions. However, little is known about the dynamic mechanism of the functional role of those highly conserved aromatic residues during the receptor photocycle. Tyrosine 185 (Y185) is a highly conserved aromatic residue within the retinal binding pocket of bacteriorhodopsin (bR). In this study, we explored the molecular mechanism of the dynamic coupling of Y185 with the bR photocycle by automated fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) calculations and molecular dynamic (MD) simulations based on chemical shifts obtained by 2D solid-state NMR correlation experiments. We observed that Y185 plays a significant role in regulating the retinal

Indexed as

BacteriorhodopsinsBinding SitesHalobacterium salinarumHydrogen BondingLightMolecular Dynamics SimulationProtein ConformationQuantum TheoryRetinaldehydeTyrosineBacteriorhodopsinsRetinaldehydeTyrosineAF-QM/MM calculations and MD simulationsbacteriorhodopsinphoto-intermediate and photocycleretinal chromophoreTyrosine 185

Identifiers

PMID34948384

DOI10.3390/ijms222413587

PMCPMC8709120

OpenAlexW4200045666

What OpenQuestion holds

Textmetadata

LicenceCC BY

Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.