Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Desi

Gobeil, Sophie M.-C.; Bobay, Benjamin G.; Juvvadi, Praveen R.; Cole, D. Christopher; Heitman, Joseph; Steinbach, William J.; Venters, Ronald A.; Spicer, Leonard D.

doi:10.1128/mBio.03000-21

Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Desi

Journal Article · 01 November 2021 · mBio

DOI:https://doi.org/10.1128/mBio.03000-21· OSTI ID:1900909

Gobeil, Sophie M.-C.; Bobay, Benjamin G.; Juvvadi, Praveen R.; Cole, D. Christopher; Heitman, Joseph; Steinbach, William J.; Venters, Ronald A.; Spicer, Leonard D.

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: DOE - Office Of Science; NIAID; National Institutes of Health (NIH)

OSTI ID:: 1900909

Journal Information:: mBio, Vol. 12, Issue (6)

Country of Publication:: United States

Language:: ENGLISH

References (53)

Global and Multi-National Prevalence of Fungal Diseases—Estimate Precision Bongomin, Felix; Gago, Sara; Oladele, Rita Journal of Fungi, Vol. 3, Issue 4 https://doi.org/10.3390/jof3040057	journal	October 2017
Systematic humanization of yeast genes reveals conserved functions and genetic modularity Kachroo, A. H.; Laurent, J. M.; Yellman, C. M. Science, Vol. 348, Issue 6237 https://doi.org/10.1126/science.aaa0769	journal	May 2015
Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity Marcyk, Paul T.; LeBlanc, Emmanuelle V.; Kuntz, Douglas A. Journal of Medicinal Chemistry, Vol. 64, Issue 2 https://doi.org/10.1021/acs.jmedchem.0c01777	journal	January 2021
Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus Whitesell, Luke; Robbins, Nicole; Huang, David S. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-08248-w	journal	January 2019
Calcineurin in fungal virulence and drug resistance: Prospects for harnessing targeted inhibition of calcineurin for an antifungal therapeutic approach Juvvadi, Praveen R.; Lee, Soo Chan; Heitman, Joseph Virulence, Vol. 8, Issue 2 https://doi.org/10.1080/21505594.2016.1201250	journal	June 2016
Calcium-Calmodulin-Calcineurin Signaling: A Globally Conserved Virulence Cascade in Eukaryotic Microbial Pathogens Park, Hee-Soo; Lee, Soo Chan; Cardenas, Maria E. Cell Host & Microbe, Vol. 26, Issue 4 https://doi.org/10.1016/j.chom.2019.08.004	journal	October 2019
Calcineurin: a calcium- and calmodulin-binding protein of the nervous system. Klee, C. B.; Crouch, T. H.; Krinks, M. H. Proceedings of the National Academy of Sciences, Vol. 76, Issue 12 https://doi.org/10.1073/pnas.76.12.6270	journal	December 1979
Identification of calcineurin as a key signalling enzyme in T-lymphocyte activation Clipstone, Neil A.; Crabtree, Gerald R. Nature, Vol. 357, Issue 6380 https://doi.org/10.1038/357695a0	journal	June 1992
FK-506- and CsA-sensitive activation of the interleukin-2 promoter by calcineurin O'Keefe, Stephen J.; Tamura, Jun'ichi; Kincaid, Randall L. Nature, Vol. 357, Issue 6380 https://doi.org/10.1038/357692a0	journal	June 1992
Elucidation of the calcineurin-Crz1 stress response transcriptional network in the human fungal pathogen Cryptococcus neoformans Chow, Eve W. L.; Clancey, Shelly A.; Billmyre, R. Blake PLOS Genetics, Vol. 13, Issue 4 https://doi.org/10.1371/journal.pgen.1006667	journal	April 2017
Calcineurin Target CrzA Regulates Conidial Germination, Hyphal Growth, and Pathogenesis of Aspergillus fumigatus Cramer, Robert A.; Perfect, B. Zachary; Pinchai, Nadthanan Eukaryotic Cell, Vol. 7, Issue 7 https://doi.org/10.1128/EC.00086-08	journal	May 2008
Native State Proline Isomerization: An Intrinsic Molecular Switch ^† Andreotti, Amy H. Biochemistry, Vol. 42, Issue 32 https://doi.org/10.1021/bi0350710	journal	August 2003
Insights into the catalytic mechanism of peptidyl prolyl cis/trans isomerases FanghÃ¤nel, JÃ¶rg Frontiers in Bioscience, Vol. 9, Issue 1-3 https://doi.org/10.2741/1494	journal	January 2004
FKBP12, the 12-kDa FK506-binding protein, is a physiologic regulator of the cell cycle Aghdasi, B.; Ye, K.; Resnick, A. Proceedings of the National Academy of Sciences, Vol. 98, Issue 5 https://doi.org/10.1073/pnas.041614198	journal	February 2001
Substrate specificities of the peptidyl prolyl cis-trans isomerase activities of cyclophilin and FK-506 binding protein: evidence for the existence of a family of distinct enzymes Harrison, Richard K.; Stein, Ross L. Biochemistry, Vol. 29, Issue 16 https://doi.org/10.1021/bi00468a001	journal	April 1990
Chemistry and biology of the immunophilins and their immunosuppressive ligands Schreiber, S. Science, Vol. 251, Issue 4991 https://doi.org/10.1126/science.1702904	journal	January 1991
Atomic structure of FKBP-FK506, an immunophilin-immunosuppressant complex Van Duyne, G.; Standaert, R.; Karplus, P. Science, Vol. 252, Issue 5007 https://doi.org/10.1126/science.1709302	journal	May 1991
Solution structure of FKBP, a rotamase enzyme and receptor for FK506 and rapamycin Michnick, S.; Rosen, M.; Wandless, T. Science, Vol. 252, Issue 5007 https://doi.org/10.1126/science.1709301	journal	May 1991
Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function Tonthat, Nam K.; Juvvadi, Praveen Rao; Zhang, Hengshan mBio, Vol. 7, Issue 2 https://doi.org/10.1128/mBio.00492-16	journal	April 2016
Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents Juvvadi, Praveen R.; Fox, David; Bobay, Benjamin G. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12199-1	journal	September 2019
Mucormycosis – from the pathogens to the disease Binder, U.; Maurer, E.; Lass-Flörl, C. Clinical Microbiology and Infection, Vol. 20 https://doi.org/10.1111/1469-0691.12566	journal	June 2014
The Spectrum of Fungi That Infects Humans Kohler, J. R.; Casadevall, A.; Perfect, J. Cold Spring Harbor Perspectives in Medicine, Vol. 5, Issue 1 https://doi.org/10.1101/cshperspect.a019273	journal	November 2014
Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin Wilson, K. P.; Yamashita, M. M.; Sintchak, M. D. Acta Crystallographica Section D Biological Crystallography, Vol. 51, Issue 4 https://doi.org/10.1107/S0907444994014514	journal	July 1995
Structural coupling between FKBP12 and buried water Szep, Szilvia; Park, Sheldon; Boder, Eric T. Proteins: Structure, Function, and Bioinformatics, Vol. 74, Issue 3 https://doi.org/10.1002/prot.22176	journal	February 2009
Characterization of the FKBP12-Encoding Genes in Aspergillus fumigatus Falloon, Katie; Juvvadi, Praveen R.; Richards, Amber D. PLOS ONE, Vol. 10, Issue 9 https://doi.org/10.1371/journal.pone.0137869	journal	September 2015
3V: cavity, channel and cleft volume calculator and extractor Voss, N. R.; Gerstein, M. Nucleic Acids Research, Vol. 38, Issue Web Server https://doi.org/10.1093/nar/gkq395	journal	May 2010
Prediction of Xaa-Pro peptide bond conformation from sequence and chemical shifts Shen, Yang; Bax, Ad Journal of Biomolecular NMR, Vol. 46, Issue 3 https://doi.org/10.1007/s10858-009-9395-y	journal	December 2009
NMR conformational analysis ofcis andtrans proline isomers in the neutrophil chemoattractant, N-acetyl-proline-glycine-proline Lee, Yi-Chien; Jackson, Patricia L.; Jablonsky, Michael J. Biopolymers, Vol. 58, Issue 6 https://doi.org/10.1002/1097-0282(200105)58:6<548::AID-BIP1030>3.0.CO;2-B	journal	January 2001
15N, 13C and 1H resonance assignments of FKBP12 proteins from the pathogenic fungi Mucor circinelloides and Aspergillus fumigatus Gobeil, Sophie M. C.; Bobay, Benjamin G.; Spicer, Leonard D. Biomolecular NMR Assignments, Vol. 13, Issue 1 https://doi.org/10.1007/s12104-019-09878-x	journal	February 2019
X-ray structure of calcineurin inhibited by the immunophilin-immunosuppressant FKBP12-FK506 complex Griffith, James P.; Kim, Joseph L.; Kim, Eunice E. Cell, Vol. 82, Issue 3 https://doi.org/10.1016/0092-8674(95)90439-5	journal	August 1995
Two distinct signal transmission pathways in T lymphocytes are inhibited by complexes formed between an immunophilin and either FK506 or rapamycin. Bierer, B. E.; Mattila, P. S.; Standaert, R. F. Proceedings of the National Academy of Sciences, Vol. 87, Issue 23 https://doi.org/10.1073/pnas.87.23.9231	journal	December 1990
Enthalpy of hydrogen bond formation in aprotein-ligand binding reaction. Connelly, P. R.; Aldape, R. A.; Bruzzese, F. J. Proceedings of the National Academy of Sciences, Vol. 91, Issue 5 https://doi.org/10.1073/pnas.91.5.1964	journal	March 1994
Heat capacity changes and hydrophobic interactions in the binding of FK506 and rapamycin to the FK506 binding protein. Connelly, P. R.; Thomson, J. A. Proceedings of the National Academy of Sciences, Vol. 89, Issue 11 https://doi.org/10.1073/pnas.89.11.4781	journal	June 1992
Conformational Entropy of FK506 Binding to FKBP12 Determined by Nuclear Magnetic Resonance Relaxation and Molecular Dynamics Simulations Solomentsev, Gleb; Diehl, Carl; Akke, Mikael Biochemistry, Vol. 57, Issue 9 https://doi.org/10.1021/acs.biochem.7b01256	journal	February 2018
A kinetically trapped intermediate of FK506 binding protein forms in vitro: Chaperone machinery dominates protein folding in vivo Wear, Martin A.; Patterson, Alan; Walkinshaw, Malcolm D. Protein Expression and Purification, Vol. 51, Issue 1 https://doi.org/10.1016/j.pep.2006.06.019	journal	January 2007
Harnessing calcineurin as a novel anti-infective agent against invasive fungal infections Steinbach, William J.; Reedy, Jennifer L.; Cramer, Robert A. Nature Reviews Microbiology, Vol. 5, Issue 6 https://doi.org/10.1038/nrmicro1680	journal	June 2007
Normal mode analysis as a prerequisite for drug design: Application to matrix metalloproteinases inhibitors Floquet, Nicolas; Marechal, Jean-Didier; Badet-Denisot, Marie-Ange FEBS Letters, Vol. 580, Issue 22 https://doi.org/10.1016/j.febslet.2006.08.037	journal	September 2006
Understanding the challenges of protein flexibility in drug design Antunes, Dinler A.; Devaurs, Didier; Kavraki, Lydia E. Expert Opinion on Drug Discovery, Vol. 10, Issue 12 https://doi.org/10.1517/17460441.2015.1094458	journal	September 2015
Dynamic Docking of Conformationally Constrained Macrocycles: Methods and Applications Allen, Scott E.; Dokholyan, Nikolay V.; Bowers, Albert A. ACS Chemical Biology, Vol. 11, Issue 1 https://doi.org/10.1021/acschembio.5b00663	journal	December 2015
Conformational Heterogeneity of Unbound Proteins Enhances Recognition in Protein–Protein Encounters Pallara, Chiara; Rueda, Manuel; Abagyan, Ruben Journal of Chemical Theory and Computation, Vol. 12, Issue 7 https://doi.org/10.1021/acs.jctc.6b00204	journal	June 2016
Consistent Improvement of Cross-Docking Results Using Binding Site Ensembles Generated with Elastic Network Normal Modes Rueda, Manuel; Bottegoni, Giovanni; Abagyan, Ruben Journal of Chemical Information and Modeling, Vol. 49, Issue 3 https://doi.org/10.1021/ci8003732	journal	February 2009
The immunosuppressive and toxic effects of FK-506 are mechanistically related: pharmacology of a novel antagonist of FK-506 and rapamycin. Dumont, F. J.; Staruch, M. J.; Koprak, S. L. Journal of Experimental Medicine, Vol. 176, Issue 3 https://doi.org/10.1084/jem.176.3.751	journal	September 1992
The medicinal chemistry of FK-506 Goulet, Mark T.; Rupprecht, Kathleen M.; Sinclair, Peter J. Perspectives in Drug Discovery and Design, Vol. 2, Issue 1 https://doi.org/10.1007/BF02171741	journal	August 1994
PHENIX: a comprehensive Python-based system for macromolecular structure solution Adams, Paul D.; Afonine, Pavel V.; Bunkóczi, Gábor Acta Crystallographica Section D Biological Crystallography, Vol. 66, Issue 2, p. 213-221 https://doi.org/10.1107/S0907444909052925	journal	January 2010
Phaser crystallographic software McCoy, Airlie J.; Grosse-Kunstleve, Ralf W.; Adams, Paul D. Journal of Applied Crystallography, Vol. 40, Issue 4 https://doi.org/10.1107/S0021889807021206	journal	July 2007
Features and development of Coot Emsley, P.; Lohkamp, B.; Scott, W. G. Acta Crystallographica Section D Biological Crystallography, Vol. 66, Issue 4 https://doi.org/10.1107/S0907444910007493	journal	March 2010
Calcineurin Localizes to the Hyphal Septum in Aspergillus fumigatus : Implications for Septum Formation and Conidiophore Development Juvvadi, Praveen Rao; Fortwendel, Jarrod R.; Pinchai, Nadthanan Eukaryotic Cell, Vol. 7, Issue 9 https://doi.org/10.1128/EC.00200-08	journal	September 2008
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0 Malde, Alpeshkumar K.; Zuo, Le; Breeze, Matthew Journal of Chemical Theory and Computation, Vol. 7, Issue 12 https://doi.org/10.1021/ct200196m	journal	October 2011
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane Stroet, Martin; Caron, Bertrand; Visscher, Koen M. Journal of Chemical Theory and Computation, Vol. 14, Issue 11 https://doi.org/10.1021/acs.jctc.8b00768	journal	October 2018
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers Abraham, Mark James; Murtola, Teemu; Schulz, Roland SoftwareX, Vol. 1-2 https://doi.org/10.1016/j.softx.2015.06.001	journal	September 2015
NMRPipe: A multidimensional spectral processing system based on UNIX pipes Delaglio, Frank; Grzesiek, Stephan; Vuister, GeertenW. Journal of Biomolecular NMR, Vol. 6, Issue 3 https://doi.org/10.1007/BF00197809	journal	November 1995
NMRFAM-SPARKY: enhanced software for biomolecular NMR spectroscopy Lee, Woonghee; Tonelli, Marco; Markley, John L. Bioinformatics, Vol. 31, Issue 8 https://doi.org/10.1093/bioinformatics/btu830	journal	December 2014
NMR View: A computer program for the visualization and analysis of NMR data Johnson, Bruce A.; Blevins, Richard A. Journal of Biomolecular NMR, Vol. 4, Issue 5 https://doi.org/10.1007/BF00404272	journal	September 1994

Similar Records

Structural and biophysical analysis of interactions between cod and human uracil-DNA N-glycosylase (UNG) and UNG inhibitor (Ugi)

Journal Article · 2014 · Acta Crystallographica. Section D: Biological Crystallography · OSTI ID:22347776

Assefa, Netsanet Gizaw; Niiranen, Laila; Johnson, Kenneth A.; +4 more

Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents

Journal Article · 2019 · Nature Communications · OSTI ID:1573396

Juvvadi, Praveen R.; Fox, III, David; Bobay, Benjamin G.; +19 more

Cloning of human calcineurin A: Evidence for two isozymes and identification of a polyproline structural domain

Journal Article · 1989 · Proceedings of the National Academy of Sciences of the United States of America; (USA) · OSTI ID:6921340

Guerini, D; Klee, C B

Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Desi

Citation Formats

References (53)

Similar Records

Related Subjects