Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease

doi:10.1002/prot.25682

Title: Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease

Authors:

Galasiti Kankanamalage, Anushka C. ^[1]; Weerawarna, Pathum M. ^[1]; Rathnayake, Athri D. ^[1]; Kim, Yunjeong ^[2]; Mehzabeen, Nurjahan ^[3]; Battaile, Kevin P. ^[4]; Lovell, Scott ^[3]; Chang, Kyeong‐Ok ^[2];

^[1]

Wichita State Univ., Wichita, KS (United States)
Kansas State Univ., Manhattan, KS (United States)
Univ. of Kansas, Lawrence, KS (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:: 2019-03-18

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Org.:: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)

OSTI Identifier:: 1529622

Alternate Identifier(s):: OSTI ID: 1504300

Grant/Contract Number:: AC02–06CH11357; P30GM110761; AI109039; AC02‐06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Proteins

Additional Journal Information:: Journal Volume: 87; Journal Issue: 7; Journal ID: ISSN 0887-3585

Publisher:: Wiley

Country of Publication:: United States

Language:: ENGLISH

Subject:: 60 APPLIED LIFE SCIENCES; active site; macrocyclic inhibitors; norovirus 3CL protease; structural rearrangement

Citation Formats


                    Galasiti Kankanamalage, Anushka C., Weerawarna, Pathum M., Rathnayake, Athri D., Kim, Yunjeong, Mehzabeen, Nurjahan, Battaile, Kevin P., Lovell, Scott, Chang, Kyeong‐Ok, and Groutas, William C. Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.  United States: N. p., 2019. 
        Web.  doi:10.1002/prot.25682.

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                    Galasiti Kankanamalage, Anushka C., Weerawarna, Pathum M., Rathnayake, Athri D., Kim, Yunjeong, Mehzabeen, Nurjahan, Battaile, Kevin P., Lovell, Scott, Chang, Kyeong‐Ok, & Groutas, William C. Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.  United States.  doi:10.1002/prot.25682.

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                    Galasiti Kankanamalage, Anushka C., Weerawarna, Pathum M., Rathnayake, Athri D., Kim, Yunjeong, Mehzabeen, Nurjahan, Battaile, Kevin P., Lovell, Scott, Chang, Kyeong‐Ok, and Groutas, William C. Mon .  
        "Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease".  United States.  doi:10.1002/prot.25682.  https://www.osti.gov/servlets/purl/1529622.

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@article{osti_1529622,

  title        = {Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease},

  author       = {Galasiti Kankanamalage, Anushka C. and Weerawarna, Pathum M. and Rathnayake, Athri D. and Kim, Yunjeong and Mehzabeen, Nurjahan and Battaile, Kevin P. and Lovell, Scott and Chang, Kyeong‐Ok and Groutas, William C.},

  abstractNote = {},

  doi          = {10.1002/prot.25682},

  journal      = {Proteins},

  number       = 7,

  volume       = 87,

  place        = {United States},

  year         = {2019},

  month        = {3}

}

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DOI: 10.1002/prot.25682

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Title: Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease

Citation Formats

Treatment of norovirus infections: Moving antivirals from the bench to the bedside journal, May 2014

Update 1 of: Proteases Universally Recognize Beta Strands In Their Active Sites journal, June 2010

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Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus journal, January 2013

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Polder maps: improving OMIT maps by excluding bulk solvent journal, February 2017

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MolProbity : all-atom structure validation for macromolecular crystallography journal, December 2009

Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure–Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies journal, March 2015

Design, Synthesis, and Evaluation of Novel Prodrugs of Transition State Inhibitors of Norovirus 3CL Protease journal, July 2017

A Structural Study of Norovirus 3C Protease Specificity: Binding of a Designed Active Site-Directed Peptide Inhibitor journal, January 2011

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Global Causes of Diarrheal Disease Mortality in Children <5 Years of Age: A Systematic Review journal, September 2013

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β-Strand Mimicking Macrocyclic Amino Acids: Templates for Protease Inhibitors with Antiviral Activity journal, January 2002

Automatic indexing of rotation diffraction patterns journal, February 1988

XDS journal, January 2010

Norovirus Gastroenteritis in Immunocompromised Patients journal, November 2012

Processing of Norwalk virus nonstructural proteins by a 3C-like cysteine proteinase journal, April 2003

Norovirus journal, January 2015

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties? journal, September 2013

Proteases Universally Recognize Beta Strands In Their Active Sites journal, March 2005

Global indicators of X-ray data quality journal, April 2001

The burden of norovirus gastroenteritis: an important foodborne and healthcare-related infection journal, August 2014

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New strains of norovirus and the mystery of viral gastroenteritis epidemics journal, September 2013

Evolution of norovirus journal, August 2014

Structural and dynamics characterization of norovirus protease: NMR Study of Norovirus Protease journal, January 2013

Norovirus Gastroenteritis in Immunocompromised Patients journal, March 2013

Treatment of norovirus infections: Moving antivirals from the bench to the bedside
journal, May 2014

Update 1 of: Proteases Universally Recognize Beta Strands In Their Active Sites
journal, June 2010

Recent Advances in the Discovery of Norovirus Therapeutics: Miniperspective
journal, August 2015

Linking Crystallographic Model and Data Quality
journal, May 2012

X-Ray Crystallographic Structure of the Norwalk Virus Protease at 1.5-A Resolution
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Norovirus Disease in the United States
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Backbone cyclization: A new method for conferring conformational constraint on peptides
journal, May 1991

Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus
journal, January 2013

Viral cysteine proteases are homologous to the trypsin-like family of serine proteases: structural and functional implications.
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Polder maps: improving OMIT maps by excluding bulk solvent
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Improved R-factors for diffraction data analysis in macromolecular crystallography
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Developments in the CCP 4 molecular-graphics project
journal, November 2004

MolProbity : all-atom structure validation for macromolecular crystallography
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Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure–Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies
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A Structural Study of Norovirus 3C Protease Specificity: Binding of a Designed Active Site-Directed Peptide Inhibitor
journal, January 2011

Features and development of Coot
journal, March 2010

Norovirus vaccines and potential antinorovirus drugs: recent advances and future perspectives
journal, July 2015

Resolving Some Old Problems in Protein Crystallography
journal, May 2012

Anti-norovirus therapeutics: a patent review (2010-2015)
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PHENIX: a comprehensive Python-based system for macromolecular structure solution
journal, January 2010

An introduction to data reduction: space-group determination, scaling and intensity statistics
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Norovirus: Targets and tools in antiviral drug discovery
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Macrocycles Mimic The Extended Peptide Conformation Recognized By Aspartic, Serine, Cysteine and Metallo Proteases
journal, July 2001

A Norovirus Protease Structure Provides Insights into Active and Substrate Binding Site Integrity
journal, October 2005

Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease
journal, February 2016

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journal, August 2016

Data processing and analysis with the autoPROC toolbox
journal, March 2011

Global Causes of Diarrheal Disease Mortality in Children <5 Years of Age: A Systematic Review
journal, September 2013

Scaling and assessment of data quality
journal, December 2005

β-Strand Mimicking Macrocyclic Amino Acids: Templates for Protease Inhibitors with Antiviral Activity
journal, January 2002

Automatic indexing of rotation diffraction patterns
journal, February 1988

XDS
journal, January 2010

Norovirus Gastroenteritis in Immunocompromised Patients
journal, November 2012

Processing of Norwalk virus nonstructural proteins by a 3C-like cysteine proteinase
journal, April 2003

Norovirus
journal, January 2015

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?
journal, September 2013

Proteases Universally Recognize Beta Strands In Their Active Sites
journal, March 2005

Global indicators of X-ray data quality
journal, April 2001

The burden of norovirus gastroenteritis: an important foodborne and healthcare-related infection
journal, August 2014

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