Iain McNae

2024

pyRBDome: a comprehensive computational platform for enhancing RNA-binding proteome data

Chu, L-C., Christopoulou, N., McCaughan, H., Winterbourne, S., Cazzola, D., Wang, S., Litvin, U., Brunon, S., Harker, P. JB., McNae, I. & Granneman, S., Oct 2024, In: Life Science Alliance. 7, 10, 22 p., e202402787.

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2021

Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice

McNae, I. W., Kinkead, J., Malik, D., Yen, L-H., Walker, M. K., Swain, C., Webster, S. P., Gray, N., Fernandes, P. M., Myburgh, E., Blackburn, E. A., Ritchie, R., Austin, C., Wear, M. A., Highton, A. J., Keats, A. J., Vong, A., Dornan, J., Mottram, J. C., Michels, P. A. M., & 2 othersPettit, S. & Walkinshaw, M. D., 16 Feb 2021, In: Nature Communications. 12, 1, 10 p., 1052.

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2020

Biochemical and transcript level differences between the three human phosphofructokinases show 3 optimisation of each isoform for specific metabolic niches

Fernandes, P., Kinkead, J., McNae, I., Michels, P. & Walkinshaw, M. D., 27 Nov 2020, In: Biochemical Journal. 47, 22, p. 4425–4441 17 p.

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2019

Kinetic and structural studies of Trypanosoma and Leishmania phosphofructokinases show evolutionary divergence and identify AMP as a switch regulating glycolysis versus gluconeogenesis

Fernandes, P., Kinkead, J., McNae, I., Vásquez-Valdivieso, M. G., Wear, M., Michels, P. & Walkinshaw, M., 15 Dec 2019, (E-pub ahead of print) In: The FEBS Journal.

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The kinetic characteristics of human and trypanosomatid phosphofructokinases for the reverse reaction

Fernandes, P. M., Kinkead, J. R., McNae, I. W., Michels, P. A. & Walkinshaw, M. D., 18 Jan 2019, In: Biochemical Journal. 476, 2, p. 179-191 13 p.

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2018

Redox regulation of pyruvate kinase M2 by cysteine oxidation and S-nitrosation

Mitchell, A. R., Yuan, M., Morgan, H. P., McNae, I. W., Blackburn, E. A., LeBihan, T., Homem, R. A., Yu, M., Loake, G. J., Michels, P. A., Wear, M. A. & Walkinshaw, M. D., 31 Oct 2018, In: Biochemical Journal. 475, 20, p. 3275-3291 17 p.

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An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor

Yuan, M., McNae, I. W., Chen, Y., Blackburn, E. A., Wear, M. A., Michels, P. A. M., Fothergill-Gilmore, L. A., Hupp, T. & Walkinshaw, M. D., 31 May 2018, In: Biochemical Journal. 475, 10, p. 1821-1837 17 p.

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2017

Structures of Leishmania Fructose-1,6-Bisphosphatase Reveal Species-Specific Differences in the Mechanism of Allosteric Inhibition

Yuan, M., Vásquez-Valdivieso, M. G., McNae, I. W., Michels, P. A. M., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., 13 Oct 2017, In: Journal of Molecular Biology. 429, 20, p. 3075-3089

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Pushing the limits of detection of weak binding using fragment based drug discovery: identification of new cyclophilin binders

Georgiou, C., Mcnae, I., Wear, M., Ioannidis, H., Michel, J. & Walkinshaw, M., 30 Jun 2017, (E-pub ahead of print) In: Journal of Molecular Biology.

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Thermo-kinetic analysis space expansion for cyclophilin-ligand interactions; identification of a new non-peptide inhibitor using Biacore™ T200

Wear, M., Nowicki, M., Blackburn, E., McNae, I. & Walkinshaw, M., 23 Feb 2017, In: FEBS Open Bio.

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2015

A streamlined, automated protocol for the production of milligram quantities of untagged recombinant rat lactate dehydrogenase A using ÄKTAxpress™

Nowicki, M., Blackburn, E., McNae, I. & Wear, M., 30 Dec 2015, In: PLoS ONE. 10, 12, e0146164.

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2014

Structures of pyruvate kinases display evolutionarily divergent allosteric strategies

Morgan, H. P., Zhong, W., McNae, I. W., Michels, P. A. M., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., 1 Sept 2014, In: Royal Society Open Science. 1, 1, 14 p., 140120.

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Pyruvate kinases have an intrinsic and conserved decarboxylase activity

Zhong, W., Morgan, H. P., Nowicki, M. W., McNae, I. W., Yuan, M., Bella, J., Michels, P. A. M., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., 1 Mar 2014, In: Biochemical Journal. 458, 2, p. 301-311 11 p.

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Identification of ML251, a potent inhibitor of T. brucei and T. cruzi phosphofructokinase

Brimacombe, K. R., Walsh, M. J., Liu, L., Vásquez-Valdivieso, M. G., Morgan, H. P., McNae, I., Fothergill-Gilmore, L. A., Michels, P. A. M., Auld, D. S., Simeonov, A., Walkinshaw, M. D., Shen, M. & Boxer, M. B., 9 Jan 2014, In: Bioorganic & Medicinal Chemistry Letters. 5, 1, p. 12-17 6 p.

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

2013

'In crystallo' substrate binding triggers major domain movements and reveals magnesium as a co-activator of Trypanosoma brucei pyruvate kinase

Zhong, W., Morgan, H. P., McNae, I. W., Michels, P. A. M., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., 1 Sept 2013, In: Acta Crystallographica Section D: Biological Crystallography. 69, 9, p. 1768-1779 12 p.

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

11β-Hydroxysteroid dehydrogenase type 1 contributes to the balance between 7-keto- and 7-hydroxy-oxysterols in vivo

Mitic, T., Shave, S., Semjonous, N., McNae, I., Cobice, D. F., Lavery, G. G., Webster, S. P., Hadoke, P. W. F., Walker, B. R. & Andrew, R., 1 Jul 2013, In: Biochemical Pharmacology. 86, 1, p. 146-153 8 p.

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2012

A new family of covalent inhibitors block nucleotide binding to the active site of pyruvate kinase

Morgan, H. P., Walsh, M. J., Blackburn, E. A., Wear, M. A., Boxer, M. B., Shen, M., Veith, H., McNae, I. W., Nowicki, M. W., Michels, P. A. M., Auld, D. S., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., 15 Nov 2012, In: Biochemical Journal. 448, 1, p. 67-72 6 p.

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Bivalent Enzyme Inhibitors Discovered Using Dynamic Covalent Chemistry

Clipson, A. J., Bhat, V. T., McNae, I., Caniard, A. M., Campopiano, D. J. & Greaney, M. F., Aug 2012, In: Chemistry - A European Journal. 18, 34, p. 10562-10570 9 p.

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2011

Phosphoglycerate mutase from Trypanosoma brucei is hyperactivated by cobalt in vitro, but not in vivo

Fuad, F. A. A., Fothergill-Gilmore, L. A., Nowicki, M. W., Eades, L. J., Morgan, H. P., McNae, I. W., Michels, P. A. M. & Walkinshaw, M. D., 1 Dec 2011, In: Metallomics. 3, 12, p. 1310-1317 8 p.

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

Pyrazolo[4,3-d]pyrimidine Bioisostere of Roscovitine: Evaluation of a Novel Selective Inhibitor of Cyclin-Dependent Kinases with Antiproliferative Activity

Jorda, R., Havlicek, L., McNae, I. W., Walkinshaw, M. D., Voller, J., Sturc, A., Navratilova, J., Kuzma, M., Mistrik, M., Bartek, J., Strnad, M. & Krystof, V., 28 Apr 2011, In: Journal of Medicinal Chemistry. 54, 8, p. 2980-2993 14 p.

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

The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site

Morgan, H. P., McNae, I. W., Nowicki, M. W., Zhong, W., Michels, P. A. M., Auld, D. S., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., 2011, In: Journal of Biological Chemistry. 286, 36, p. 31232-31240 9 p.

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

2010

Allosteric Mechanism of Pyruvate Kinase from Leishmania mexicana Uses a Rock and Lock Model

Morgan, H. P., McNae, I. W., Nowicki, M. W., Hannaert, V., Michels, P. A. M., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., 23 Apr 2010, In: Journal of Biological Chemistry. 285, 17, p. 12892-12898 7 p.

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

An improved strategy for the crystallization of Leishmania mexicana pyruvate kinase

Morgan, H. P., McNae, I. W., Hsin, K-Y., Michels, P. A. M., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., Mar 2010, In: Acta Crystallographica Section F Structural Biology and Crystallization Communications. 66, p. 215-218 4 p.

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2009

Crystal structures of Leishmania mexicana phosphoglycerate mutase suggest a one-metal mechanism and a new enzyme subclass

Nowicki, M. W., Kuaprasert, B., McNae, I. W., Morgan, H. P., Harding, M. M., Michels, P. A. M., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., Dec 2009, In: Journal of Molecular Biology. 394, 3, p. 535-43 9 p.

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

Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity

Tron, C. M., McNae, I. W., Nutley, M., Clarke, D. J., Cooper, A., Walkinshaw, M. D., Baxter, R. L. & Campopiano, D. J., Mar 2009, In: Journal of Molecular Biology. 387, 1, p. 129-46 18 p.

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The crystal structure of ATP-bound phosphofructokinase from Trypanosoma brucei reveals conformational transitions different from those of other phosphofructokinases

McNae, I. W., Martinez-Oyanedel, J., Keillor, J. W., Michels, P., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., Feb 2009, In: Journal of Molecular Biology. 385, 5, p. 1519-1533 15 p.

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

Crystallization and X-ray structure of cold-shock protein E from Salmonella typhimurium

Morgan, H. P., Wear, M. A., McNae, I., Gallagher, M. P. & Walkinshaw, M. D., 2009, In: Acta Crystallographica Section F Structural Biology and Crystallization Communications. 65, Pt 12, p. 1240-5 6 p.

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

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2008

Targeting active and inactive CDK2 differential binding inhibitors

Kontopidis, G., McInnes, C., Pandalaneni, S., McNae, I., Gibson, D., Mezna, M., Thomas, M., Wood, G., Wang, S., Walkinshaw, M. & Fischer, P., Jun 2008, In: The FEBS Journal. 275, p. 408-408 1 p.

Research output: Contribution to journal › Special issue › peer-review

Design, synthesis and trypanocidal activity of lead compounds based on inhibitors of parasite glycolysis

Nowicki, M. W., Tulloch, L. B., Worralll, L., McNae, I. W., Hannaert, V., Michels, P. A. M., Fothergill-Gilmore, L. A., Walkinshaw, M. D. & Turner, N. J., 2008, In: Bioorganic and Medicinal Chemistry. 16, 9, p. 5050-61 12 p.

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

2007

Configurations of nickel-cyclam antiviral complexes and protein recognition

Hunter, T. M., McNae, I. W., Simpson, D. P., Smith, A. M., Moggach, S., White, F., Walkinshaw, M. D., Parsons, S. & Sadler, P. J., 2007, In: Chemistry - A European Journal. 13, 1, p. 40-50 11 p.

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

Crystallization and X-ray analysis of the T = 4 particle of hepatitis B capsid protein with an N-terminal extension

Tan, W. S., McNae, I. W., Ho, K. L. & Walkinshaw, M. D., 2007, In: Acta Crystallographica Section F Structural Biology and Crystallization Communications. 63, Pt 8, p. 642-647 6 p., F63.

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Crystallographic and mass spectrometric characterisation of eIF4E with N7-alkylated cap derivatives

Brown, C. J., McNae, I., Fischer, P. M. & Walkinshaw, M. D., 2007, In: Journal of Molecular Biology. 372, 1, p. 7-15 9 p.

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

Gene encoding a deubiquitinating enzyme is mutated in artesunate- and chloroquine-resistant rodent malaria parasites

Hunt, P., Afonso, A., Creasey, A., Culleton, R., Sidhu, A. B. S., Logan, J., Valderramos, S. G., McNae, I., Cheesman, S., do Rosario, V., Carter, R., Fidock, D. A. & Cravo, P., 2007, In: Molecular Microbiology. 65, 1, p. 27-40 14 p.

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

The first crystal structure of phosphofructokinase from a eukaryote: Trypanosoma brucei

Martinez-Oyanedel, J., McNae, I. W., Nowicki, M. W., Keillor, J. W., Michels, P. A. M., Fothergill-Gilmore, L. A. & Walkinshaw, M. D., 2007, In: Journal of Molecular Biology. 366, 4, p. 1185-98 14 p.

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

2005

Protein recognition of macrocycles: Binding of anti-HIV metallocyclams to lysozyme

Hunter, T. M., McNae, I. W., Liang, X. Y., Bella, J., Parsons, S., Walkinshaw, M. D. & Sadler, P. J., 15 Feb 2005, In: Proceedings of the National Academy of Sciences (PNAS). 102, 7, p. 2288-2292 5 p.

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Studying protein-ligand interactions using protein crystallography

Mcnae, I. W., Kan, D., Kontopidis, G., Patterson, A., Taylor, P., Worrall, L. & Walkinshaw, M. D., 1 Jan 2005, In: Crystallography reviews. 11, 1, p. 61-71 11 p.

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

2004

Cloning, expression, purification, crystallization and preliminary X-ray characterization of the full-length single-stranded DNA-binding protein from the hyperthermophilic bacterium Aquifex aeolicus

Clarke, D. J., Northey, C. G., Mack, L. A., McNae, I. W., Alexeev, D., Sawyer, L. & Campopiano, D. J., 2004, In: Acta Crystallographica Section D: Biological Crystallography. 60, Pt 11, p. 2009-2012 4 p.

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

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2003

Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop

Wu, S. Y., McNae, I., Kontopidis, G., McClue, S. J., McInnes, C., Stewart, K. J., Wang, S., Zheleva, D. I., Marriage, H., Lane, D. P., Taylor, P., Fischer, P. M. & Walkinshaw, M. D., 2003, In: Structure. 11, 4, p. 399-410 12 p.

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

Iain McNae

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