The Reaction Coordinate of a Bacterial GH47 α-Mannosidase: A Combined Quantum Mechanical and Structural Approach

Andrew J. Thompson; Jerome Dabin; Javier Iglesias-Fernandez; Albert Ardevol; Zoran Dinev; Spencer J. Williams; Omprakash Bande; Aloysius Siriwardena; Carl Moreland; Ting-Chou Hu; David K. Smith; Harry J. Gilbert; Carme Rovira; Gideon J. Davies

doi:10.1002/anie.201205338

The Reaction Coordinate of a Bacterial GH47 α-Mannosidase: A Combined Quantum Mechanical and Structural Approach

Andrew J. Thompson, Jerome Dabin, Javier Iglesias-Fernandez, Albert Ardevol, Zoran Dinev, Spencer J. Williams, Omprakash Bande, Aloysius Siriwardena, Carl Moreland, Ting-Chou Hu, David K. Smith, Harry J. Gilbert, Carme Rovira^*, Gideon J. Davies

^*Corresponding author for this work

Chemistry

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

Original language	English
Pages (from-to)	10997-11001
Number of pages	5
Journal	Angewandte Chemie International Edition
Volume	51
Issue number	44
DOIs	https://doi.org/10.1002/anie.201205338
Publication status	Published - 29 Oct 2012

Keywords

1,3-1,4-BETA-GLUCANASE
enzyme mechanisms
FREE-ENERGY LANDSCAPE
BETA-D-MANNOPYRANOSE
conformation analysis
glycosidase inhibitor
ENDOPLASMIC-RETICULUM
mannose
MOLECULAR-DYNAMICS SIMULATIONS
TRANSITION-STATE
CATALYTIC ITINERARY
RETICULUM QUALITY-CONTROL
SPECIFICITY
computational chemistry
ALPHA-1,2-MANNOSIDASES

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10.1002/anie.201205338

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Thompson, A. J., Dabin, J., Iglesias-Fernandez, J., Ardevol, A., Dinev, Z., Williams, S. J., Bande, O., Siriwardena, A., Moreland, C., Hu, T.-C., Smith, D. K., Gilbert, H. J., Rovira, C., & Davies, G. J. (2012). The Reaction Coordinate of a Bacterial GH47 α-Mannosidase: A Combined Quantum Mechanical and Structural Approach. Angewandte Chemie International Edition, 51(44), 10997-11001. https://doi.org/10.1002/anie.201205338

@article{e558f321c3b04ef4b3a22f3029587f72,

title = "The Reaction Coordinate of a Bacterial GH47 α-Mannosidase: A Combined Quantum Mechanical and Structural Approach",

keywords = "1,3-1,4-BETA-GLUCANASE, enzyme mechanisms, FREE-ENERGY LANDSCAPE, BETA-D-MANNOPYRANOSE, conformation analysis, glycosidase inhibitor, ENDOPLASMIC-RETICULUM, mannose, MOLECULAR-DYNAMICS SIMULATIONS, TRANSITION-STATE, CATALYTIC ITINERARY, RETICULUM QUALITY-CONTROL, SPECIFICITY, computational chemistry, ALPHA-1,2-MANNOSIDASES",

author = "Thompson, {Andrew J.} and Jerome Dabin and Javier Iglesias-Fernandez and Albert Ardevol and Zoran Dinev and Williams, {Spencer J.} and Omprakash Bande and Aloysius Siriwardena and Carl Moreland and Ting-Chou Hu and Smith, {David K.} and Gilbert, {Harry J.} and Carme Rovira and Davies, {Gideon J.}",

year = "2012",

month = oct,

day = "29",

doi = "10.1002/anie.201205338",

language = "English",

volume = "51",

pages = "10997--11001",

journal = "Angewandte Chemie International Edition",

issn = "1433-7851",

publisher = "Wiley-Blackwell",

number = "44",

}

Thompson, AJ , Dabin, J, Iglesias-Fernandez, J, Ardevol, A, Dinev, Z, Williams, SJ, Bande, O, Siriwardena, A, Moreland, C, Hu, T-C, Smith, DK, Gilbert, HJ, Rovira, C & Davies, GJ 2012, 'The Reaction Coordinate of a Bacterial GH47 α-Mannosidase: A Combined Quantum Mechanical and Structural Approach', Angewandte Chemie International Edition, vol. 51, no. 44, pp. 10997-11001. https://doi.org/10.1002/anie.201205338

TY - JOUR

T1 - The Reaction Coordinate of a Bacterial GH47 α-Mannosidase

T2 - A Combined Quantum Mechanical and Structural Approach

AU - Thompson, Andrew J.

AU - Dabin, Jerome

AU - Iglesias-Fernandez, Javier

AU - Ardevol, Albert

AU - Dinev, Zoran

AU - Williams, Spencer J.

AU - Bande, Omprakash

AU - Siriwardena, Aloysius

AU - Moreland, Carl

AU - Hu, Ting-Chou

AU - Smith, David K.

AU - Gilbert, Harry J.

AU - Rovira, Carme

AU - Davies, Gideon J.

PY - 2012/10/29

Y1 - 2012/10/29

KW - 1,3-1,4-BETA-GLUCANASE

KW - enzyme mechanisms

KW - FREE-ENERGY LANDSCAPE

KW - BETA-D-MANNOPYRANOSE

KW - conformation analysis

KW - glycosidase inhibitor

KW - ENDOPLASMIC-RETICULUM

KW - mannose

KW - MOLECULAR-DYNAMICS SIMULATIONS

KW - TRANSITION-STATE

KW - CATALYTIC ITINERARY

KW - RETICULUM QUALITY-CONTROL

KW - SPECIFICITY

KW - computational chemistry

KW - ALPHA-1,2-MANNOSIDASES

UR - http://www.scopus.com/inward/record.url?scp=84867781892&partnerID=8YFLogxK

U2 - 10.1002/anie.201205338

DO - 10.1002/anie.201205338

M3 - Article

SN - 1433-7851

VL - 51

SP - 10997

EP - 11001

JO - Angewandte Chemie International Edition

JF - Angewandte Chemie International Edition

IS - 44

ER -

The Reaction Coordinate of a Bacterial GH47 α-Mannosidase: A Combined Quantum Mechanical and Structural Approach

Keywords

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Other files and links

Dissection of alpha mannosidases from reaction corodinate to inhibition

Cite this

The Reaction Coordinate of a Bacterial GH47 α-Mannosidase: A Combined Quantum Mechanical and Structural Approach

Keywords

Access to Document

Other files and links

Projects

Dissection of alpha mannosidases from reaction corodinate to inhibition

Cite this