42 papers, preprints and other outputs, each with a one-paragraph summary of the main finding.
2022
Munasinghe TS, Edwards MR, Tsimbalyuk S, Vogel OA, Smith KM, …, Aragão D, …, Forwood JK
Nat Commun (2022) · PubMed
MERS-CoV ORF4b binds importin α through an unusual mechanism that lacks the usual lysine at the P2 site, and overlaps the binding site of NF-κB p50, a structural explanation for how the virus blocks innate immunity.
7RFX7RFY7RFZ7RG07RG27RG37RG47RG57RG6
Teakel S, Marama M, Aragão D, Tsimbalyuk S, Mackie ERR, Soares da Costa TP, Forwood JK, Cahill MA
FEBS Lett (2022) · PubMed
An archaeal cytochrome b5M domain shows the same unusual haem orientation as an earlier cytb5M structure, supporting the idea that the mammalian MAPR protein family inherited it from a prokaryotic ancestor.
2021
Cross EM, Adams FG, Waters JK, Aragão D, Eijkelkamp BA, Forwood JK
Sci Rep (2021) · PubMed
Comparing annotated FabG homologs in Acinetobacter baumannii identified a low-molecular-weight 3-oxoacyl-ACP reductase as the most likely true FabG in its fatty acid synthesis pathway, a potential antibiotic target.
6NRP
Tamarit D, Teakel S, Marama M, Aragão D, Gerdes SY, Forwood JK, Ettema TJG, Cahill MA
bioRxiv (preprint) (2021) · Other
The MAPR protein family, which includes the human progesterone-receptor-associated protein PGRMC1, turns out to be related to a newly recognised class of bacterial cytochrome b5 proteins. The first structure of this class (6NZX) shares the MAPR-like fold and haem orientation, supporting a bacterial origin for the family.
6NZX
Jagga B, Edwards M, Pagin M, Wagstaff KM, Aragão D, …, Forwood JK
Nat Commun (2021) · PubMed
The two distant nuclear localisation signals of SOX2 form one continuous interface spanning nine of the ten ARM repeats of importin α3. This explains SOX2’s preference for importin α3 and its importance for neural stem cells and fly development.
6WX76WX86WX9
2020
Mills S, Aishima J, Aragão D, Caradoc-Davies TT, Cowieson N, …, Price JR
Acta Crystallogr E Crystallogr Commun (2020) · Methods / instrumentation · PubMed
Unusually large crystals of the copper mineral posnjakite grew from corrosion inside a water-cooling line of the MX1 monochromator at the Australian Synchrotron; their structure was solved with synchrotron radiation.
Douangamath A, Fearon D, Gehrtz P, Krojer T, Lukacik P, …, Walsh MA
Nat Commun (2020)
A large crystallographic and mass-spectrometry fragment screen against the SARS-CoV-2 main protease found 71 hits across the active site and 3 at the dimer interface, giving openly shared starting points for antiviral design early in the COVID-19 pandemic.
6YB7
2019
Maghool S, Cooray NDG, Stroud DA, Aragão D, Ryan MT, Maher MJ
Life Sci Alliance (2019) · PubMed
Structures of the human complex IV assembly factor Coa6 and its disease-causing W59C mutant show a disulfide-tethered helical bundle with a likely copper site, and explain the mutant’s loss of function by disulfide-linked oligomerisation.
Cross EM, Aragão D, Smith KM, Shaw KI, Nanson JD, Raidal SR, Forwood JK
Biochem Biophys Res Commun (2019) · PubMed
A putative FabG enzyme from multidrug-resistant Acinetobacter baumannii has a FabG-like fold (2.0 Å) but is inactive against the FabG substrate, so it is not the fatty-acid-synthesis enzyme it was annotated as.
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Petri J, Nakatani Y, Montgomery MG, Ferguson SA, Aragão D, …, Cook GM
Open Biol (2019) · PubMed
The F1-ATPase from the anaerobic pathogen Fusobacterium nucleatum is partly inhibited in ATP hydrolysis, and its structure suggests that, as in mitochondria, the activity is regulated by the ADP concentration.
6Q45
Sikanyika M, Aragão D, McDevitt CA, Maher MJ
Acta Crystallogr F Struct Biol Commun (2019) · PubMed
Structure and kinetics of glutathione reductase from Streptococcus pneumoniae (2.56 Å). Its dimer interface allowed these enzymes to be grouped into three classes, and it has an unusually high Km for oxidised glutathione.
2018
Aragão D, Aishima J, Cherukuvada H, Clarken R, Clift M, …, Caradoc-Davies TT
J Synchrotron Radiat (2018) · Methods / instrumentation · PubMed
MX2, the high-flux undulator microfocus beamline at the Australian Synchrotron: its design, robotic sample handling, current status, future plans and recent science.
Smith KM, Tsimbalyuk S, Edwards MR, Cross EM, Batra J, …, Aragão D, …, Forwood JK
Nat Commun (2018) · PubMed
Hendra and Nipah virus W proteins bind importin α3 through a larger interface and with over 50-fold higher affinity than importin α1. Chimeric importins show that the difference lies in the positioning of armadillo repeats 7 and 8.
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Petri J, Shimaki Y, Jiao W, Bridges HR, Russell ER, …, Aragão D, …, Nakatani Y
Biochim Biophys Acta Bioenerg (2018) · PubMed
NDH-2 bound to the quinolone inhibitor HQNO shows how inhibitors sit in the quinone-binding tunnel, a basis for designing drugs against pathogens such as Mycobacterium tuberculosis and Plasmodium falciparum.
6BDO
2017
Nakatani Y, Jiao W, Aragão D, Shimaki Y, Petri J, Parker EJ, Cook GM
Acta Crystallogr F Struct Biol Commun (2017) · PubMed
A new crystallisation platform gave a 2.15 Å structure of bacterial type II NADH:quinone oxidoreductase (NDH-2), a drug target, which was then used to model how quinone substrates bind.
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Swarbrick CM, Bythrow GV, Aragão D, Germain GA, Quadri LE, Forwood JK
Biochemistry (2017) · PubMed
Mycobacteria carry an inactive class of TesB thioesterase. The Mycobacterium avium enzyme has an alanine where the catalytic aspartate should be, and restoring the aspartate restores activity, a change conserved across mycobacteria but not seen in other organisms.
Khandokar YB, Srivastava P, Cowieson N, Sarker S, Aragão D, …, Forwood JK
J Biol Chem (2017) · PubMed
A TE6 thioesterase from Neisseria meningitidis forms a hexamer with six bound GDP molecules, revealing a nucleotide-based way of regulating this enzyme family.
Blaza JN, Bridges HR, Aragão D, Dunn EA, Heikal A, Cook GM, Nakatani Y, Hirst J
Sci Rep (2017) · PubMed
Kinetics, mutagenesis and structures show that NDH-2 handles its two substrates independently at separate sites, so the reaction can follow either a ping-pong or a ternary mechanism. This reconciles conflicting earlier data on this antimicrobial target.
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2016
Khandokar YB, Srivastava P, Sarker S, Swarbrick CMD, Aragão D, Cowieson N, Forwood JK
J Biol Chem (2016) · PubMed
The PaaI thioesterase from Streptococcus pneumoniae is a tetramer of double hotdog domains that can hydrolyse both phenylacetyl-CoA and medium-chain fatty acyl-CoAs, and binds CoA through an induced-fit mechanism.
Chaston JJ, Smits C, Aragão D, Wong AS, Ahsan B, …, Stewart AG
Structure (2016) · PubMed
Sulfolobales archaea combine three chaperonin subunits into different complexes for cold, normal and heat-stress conditions. Crystallography and electron microscopy show their geometry, including a new subunit arrangement.
Sarker S, Terrón MC, Khandokar Y, Aragão D, Hardy JM, …, Forwood JK
Nat Commun (2016) · PubMed
Structures of the capsid protein of beak and feather disease virus, one of the simplest animal viruses, show how single-stranded DNA regulates its assembly and how the assemblies switch the exposure of its DNA-binding, nuclear-targeting arm.
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2015
Cowieson NP, Aragão D, Clift M, Ericsson DJ, Gee C, …, Caradoc-Davies T
J Synchrotron Radiat (2015) · Methods / instrumentation · PubMed
The design, endstation and science highlights of MX1, the bending-magnet crystallography beamline at the Australian Synchrotron that serves both chemical and macromolecular crystallographers.
Li D, Stansfeld PJ, Sansom MSP, Keogh A, Vogeley L, …, Aragão D, …, Caffrey M
Nat Commun (2015) · PubMed
Diacylglycerol kinase captured with both its lipid substrate and an ATP analogue, with the phosphate positioned for transfer. This led to a proposed catalytic mechanism and evidence that the active site arose by convergent evolution.
4UXW
2014
Tan J, Rouse SL, Li D, Pye VE, Vogeley L, …, Caffrey M
Acta Crystallogr D Biol Crystallogr (2014)
Several structures of AlgE, the outer-membrane pore through which Pseudomonas aeruginosa exports alginate for its biofilms, show two gates on either side of a selectivity pore and suggest how alginate passes through as the gates open in turn.
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Meyer GR, Aragão D, Mudie NJ, Caradoc-Davies TT, McGowan S, …, Androulakis S
Acta Crystallogr D Biol Crystallogr (2014) · Methods / instrumentation · PubMed
Store.Synchrotron, the cloud-based service that automatically archives raw diffraction data and metadata from the Australian Synchrotron MX beamlines and lets users share them. It handled 22.4 TB in its first nine months.
2012
Li D, Boland C, Aragão D, Walsh K, Caffrey M
J Vis Exp (2012) · Methods / instrumentation · PubMed
A video protocol for harvesting and cryo-cooling the small, fragile crystals that grow in sticky lipidic mesophases, one of the practical bottlenecks of the in meso method for membrane proteins.
Lyons JA, Aragão D, Slattery O, Pisliakov AV, Soulimane T, Caffrey M
Nature (2012) · PubMed
The 2.36 Å structure of the Thermus thermophilus caa3 oxidase, which carries its own cytochrome c domain, shows how the electron-transfer complex between cytochrome c and the oxidase is built, and revealed a new membrane subunit and a bound native lipid.
2YEV
2011
Stepanov S, Hilgart M, Yoder DW, Makarov O, Becker M, …, Aragão D, …, Fischetti RF
J Appl Crystallogr (2011) · Methods / instrumentation · PubMed
New X-ray fluorescence tools on the GM/CA beamlines at the Advanced Photon Source: fast on-the-fly energy scans, fluorescence rastering to find small or invisible crystals, and automatic signal optimisation to reduce radiation damage.
Höfer N, Aragão D, Lyons JA, Caffrey M
Cryst Growth Des (2011) · PubMed
Tests how the choice of host lipid in the lipidic mesophase affects the crystallisation and structure of the pore-forming antibiotic gramicidin, and whether the membrane environment can favour one of its conformations.
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Pye VE, Aragão D, Lyons JA, Caffrey M
Cryst Growth Des (2011) · Other
An overview of the 13th International Conference on the Crystallization of Biological Macromolecules (ICCBM13), introducing the special issue that collected work presented at the meeting.
Rosenbaum DM, Zhang C, Lyons JA, Holl R, Aragão D, …, Kobilka BK
Nature (2011) · PubMed
An agonist designed to bind covalently to the β2 adrenergic receptor made it possible to crystallise an agonist-bound receptor in the lipidic cubic phase, giving a view of how agonists bind and start to activate this G-protein-coupled receptor.
3PDS
Höfer N, Aragão D, Caffrey M
Biophys J (meeting abstract) (2011) · Other
Meeting abstract on using the lipidic cubic phase as a mimic of the cell membrane, from the in meso crystallisation work on transmembrane peptides.
2008
Frazão C, Aragão D, Coelho R, Leal SS, Gomes CM, Teixeira M, Carrondo MA
FEBS Lett (2008) · PubMed
A 2.0 Å structure of the native ferredoxin from the archaeon Acidianus ambivalens, with its zinc site and both iron-sulfur clusters ([3Fe-4S] and [4Fe-4S]) intact, unlike the earlier, artificially converted structure from a related species.
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Aragão D, Mitchell EP, Frazão CF, Carrondo MA, Lindley PF
Acta Crystallogr D Biol Crystallogr (2008) · PubMed
The hybrid cluster protein from D. vulgaris, purified and crystallised without oxygen and solved by MAD at the iron edge (1.35 Å). Its similarity to carbon monoxide dehydrogenases helps explain the hybrid cluster and predicts a dimeric structure for class 3 proteins.
1W9M
2003
Aragão D, Macedo S, Mitchell EP, Romão CV, Liu MY, …, Lindley P
J Biol Inorg Chem (2003) · PubMed
High-resolution structures of the hybrid cluster protein from two Desulfovibrio species, solved after reduction (1.25 and 1.55 Å). The protein fold is unchanged, but the iron and sulfur atoms of the unusual hybrid cluster move, giving clues to how these proteins work.
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Aragão D, Frazão C, Sieker L, Sheldrick GM, LeGall J, Carrondo MA
Acta Crystallogr D Biol Crystallogr (2003) · PubMed
The dimeric cytochrome c3 from Desulfovibrio gigas, refined to 1.2 Å. Comparing it with every known cytochrome c3 domain revealed regions conserved despite very different sequences, and a buried water molecule that probably carries electrons between two of the haems.
1GYO
Macedo S, Aragão D, Mitchell EP, Lindley P
Acta Crystallogr D Biol Crystallogr (2003) · PubMed
Knowing the fully oxidised and fully reduced forms made it possible to resolve a 1.25 Å structure of the hybrid cluster protein containing molecules in both states, clarifying how the cluster’s iron and persulfide atoms move on reduction.
1UPX