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Title: Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation

Authors:
 [1];  [2];  [2]; ORCiD logo [3];  [2];  [2];  [4];  [3]; ORCiD logo [3];  [1]; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Norwegian Univ., of Life Sciences (NMBU), As (Norway). Faculty of Chemistry, Biotechnology and Food Science
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biology and Soft Matter Division
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
OSTI Identifier:
1376613
Alternate Identifier(s):
OSTI ID: 1407879; OSTI ID: 1472029
Report Number(s):
LA-UR-16-29648
Journal ID: ISSN 0006-2960; 101148
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231; AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Biochemistry
Additional Journal Information:
Journal Volume: 56; Journal Issue: 20; Journal ID: ISSN 0006-2960
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Biological Science; biofuel neutron crystallography structure protein enzyme

Citation Formats

Bacik, John-Paul, Mekasha, Sophanit, Forsberg, Zarah, Kovalevsky, Andrey Y., Vaaje-Kolstad, Gustav, Eijsink, Vincent G. H., Nix, Jay C., Coates, Leighton, Cuneo, Matthew J., Unkefer, Clifford J., and Chen, Julian C. -H. Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation. United States: N. p., 2017. Web. doi:10.1021/acs.biochem.7b00019.
Bacik, John-Paul, Mekasha, Sophanit, Forsberg, Zarah, Kovalevsky, Andrey Y., Vaaje-Kolstad, Gustav, Eijsink, Vincent G. H., Nix, Jay C., Coates, Leighton, Cuneo, Matthew J., Unkefer, Clifford J., & Chen, Julian C. -H. Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation. United States. https://doi.org/10.1021/acs.biochem.7b00019
Bacik, John-Paul, Mekasha, Sophanit, Forsberg, Zarah, Kovalevsky, Andrey Y., Vaaje-Kolstad, Gustav, Eijsink, Vincent G. H., Nix, Jay C., Coates, Leighton, Cuneo, Matthew J., Unkefer, Clifford J., and Chen, Julian C. -H. 2017. "Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation". United States. https://doi.org/10.1021/acs.biochem.7b00019. https://www.osti.gov/servlets/purl/1376613.
@article{osti_1376613,
title = {Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation},
author = {Bacik, John-Paul and Mekasha, Sophanit and Forsberg, Zarah and Kovalevsky, Andrey Y. and Vaaje-Kolstad, Gustav and Eijsink, Vincent G. H. and Nix, Jay C. and Coates, Leighton and Cuneo, Matthew J. and Unkefer, Clifford J. and Chen, Julian C. -H.},
abstractNote = {},
doi = {10.1021/acs.biochem.7b00019},
url = {https://www.osti.gov/biblio/1376613}, journal = {Biochemistry},
issn = {0006-2960},
number = 20,
volume = 56,
place = {United States},
year = {Mon May 08 00:00:00 EDT 2017},
month = {Mon May 08 00:00:00 EDT 2017}
}

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Works referenced in this record:

An Oxidative Enzyme Boosting the Enzymatic Conversion of Recalcitrant Polysaccharides
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Novel enzymes for the degradation of cellulose
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On the catalytic mechanisms of lytic polysaccharide monooxygenases
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Spectroscopic and computational insight into the activation of O2 by the mononuclear Cu center in polysaccharide monooxygenases
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Quantum mechanical calculations suggest that lytic polysaccharide monooxygenases use a copper-oxyl, oxygen-rebound mechanism
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The Copper Active Site of CBM33 Polysaccharide Oxygenases
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Structural and Electronic Snapshots during the Transition from a Cu(II) to Cu(I) Metal Center of a Lytic Polysaccharide Monooxygenase by X-ray Photoreduction
journal, May 2014


The molecular basis of polysaccharide cleavage by lytic polysaccharide monooxygenases
journal, February 2016


Structural and functional characterization of a conserved pair of bacterial cellulose-oxidizing lytic polysaccharide monooxygenases
journal, May 2014


Heterogeneity in the Histidine-brace Copper Coordination Sphere in Auxiliary Activity Family 10 (AA10) Lytic Polysaccharide Monooxygenases
journal, April 2016


Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography
journal, September 2012


Neutron and high-resolution room-temperature X-ray data collection from crystallized lytic polysaccharide monooxygenase
journal, October 2015


Comparative Study of Two Chitin-Active and Two Cellulose-Active AA10-Type Lytic Polysaccharide Monooxygenases
journal, March 2014


Structural diversity of lytic polysaccharide monooxygenases
journal, June 2017


Dioxygen Oxidation Cu(II) → Cu(III) in the Copper Complex of cyclo (Lys- d His-βAla-His): A Case Study by EXAFS and XANES Approach
journal, July 2012


Rapid determination of hydrogen positions and protonation states of diisopropyl fluorophosphatase by joint neutron and X-ray diffraction refinement
journal, January 2009


Neutron Structure of Human Carbonic Anhydrase II: Implications for Proton Transfer
journal, January 2010


Inhibition of D -xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography
journal, August 2012


Structural Basis for Substrate Targeting and Catalysis by Fungal Polysaccharide Monooxygenases
journal, June 2012


Oxygen Activation at the Active Site of a Fungal Lytic Polysaccharide Monooxygenase
journal, December 2016


Characterization of Copper(III)−Tetrapeptide Complexes with Histidine as the Third Residue
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Model Studies on the Coordination of Copper in Biological Systems. The Deprotonated Peptide Nitrogen as a Potential Binding Site for Copper(II)
journal, August 1980


Characterization of the Chitinolytic Machinery of Enterococcus faecalis V583 and High-Resolution Structure of Its Oxidative CBM33 Enzyme
journal, February 2012


Structural and Functional Analysis of a Lytic Polysaccharide Monooxygenase Important for Efficient Utilization of Chitin in Cellvibrio japonicus
journal, February 2016


Structural and Functional Characterization of a Lytic Polysaccharide Monooxygenase with Broad Substrate Specificity
journal, July 2015


Works referencing / citing this record:

Neutron macromolecular crystallography
journal, February 2018


Neutron scattering in the biological sciences: progress and prospects
journal, December 2018


Complete genome sequence unveiled cellulose degradation enzymes and secondary metabolic potentials in Streptomyces sp. CC0208
journal, December 2018


Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
journal, January 2019


Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space
journal, October 2018


Molecular mechanism of lytic polysaccharide monooxygenases
journal, January 2018


Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
journal, March 2019


Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data. Corrigendum
journal, January 2020


Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes?
journal, January 2020


Bracing copper for the catalytic oxidation of C–H bonds
journal, August 2018


Oxidoreductases and Reactive Oxygen Species in Conversion of Lignocellulosic Biomass
journal, September 2018


Polysaccharide degradation by lytic polysaccharide monooxygenases
journal, December 2019


Oxidative Cleavage of Cellobiose by Lytic Polysaccharide Monooxygenase (LPMO)-Inspired Copper Complexes
journal, June 2019