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Entry ID	Original Release date	Data summary	Entry Title	Citation Title(s)	Authors
28102	2021-07-16	Chemical Shifts: 1 set	Resonance assignments of oxidized BpsDsbA	NMR fragment screening reveals a novel small molecule binding site near the catalytic surface of the disulfide-dithiol oxidoreductase enzyme DsbA from Burkholderia pseudomallei	Ashley Taylor, Ben Capuano, Biswaranjan Mohanty, Bradley C Doak, Gaurav Sharma, Jennifer L Martin, Karyn L Wilde, Maria A Halili, Martin J Scanlon, Martin L Williams, R Bryn B Fenwick, Roisin M McMahon, Stefan Nebl, Wesam S Alwan
28103	2021-07-16	Chemical Shifts: 1 set	Backbone assignments of reduced BpsDsbA	NMR fragment screening reveals a novel small molecule binding site near the catalytic surface of the disulfide-dithiol oxidoreductase enzyme DsbA from Burkholderia pseudomallei	Ashley Taylor, Ben Capuano, Biswaranjan Mohanty, Bradley C Doak, Gaurav Sharma, Jennifer L Martin, Karyn L Wilde, Maria A Halili, Martin J Scanlon, Martin L Williams, R Bryn B Fenwick, Roisin M McMahon, Stefan Nebl, Wesam S Alwan
30478	2019-01-02	Chemical Shifts: 1 set	NMR solution structure of wild type hFABP1 in the presence of GW7647	A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists	Biswaranjan Mohanty, Bonan Liu, Bradley C Doak, Christopher Porter, Craig S Clements, Indu R Chandrashekaran, Laurent Vuillard, Martin J Scanlon, Martin L Williams, Michelle L Halls, Olga Ilyichova, Patrick Genissel, Rahul Patil, Richard J Weaver, Stephen J Headey
30477	2019-01-02	Chemical Shifts: 1 set	NMR solution structure of wild type apo hFABP1 at 308 K	A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists	Biswaranjan Mohanty, Bonan Liu, Bradley C Doak, Christopher Porter, Craig S Clements, Indu R Chandrashekaran, Laurent Vuillard, Martin J Scanlon, Martin L Williams, Michelle L Halls, Olga Ilyichova, Patrick Genissel, Rahul Patil, Richard J Weaver, Stephen J Headey
27510	2018-12-19	Chemical Shifts: 1 set	Backbone 1H, 13C, and 15N Chemical Shift Assignments for hFABP1 triple-mutant (K57A,E77A,K96A)in complex with GW7647	A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists	Biswaranjan Mohanty, Bonan Liu, Bradley C Doak, Christopher Porter, Craig S Clements, Indu R Chandrashekaran, Laurent Vuillard, Martin J Scanlon, Martin L Williams, Michelle L Halls, Olga Ilyichova, Patrick Genissel, Rahul Patil, Richard J Weaver, Stephen J Headey
27509	2018-12-19	Chemical Shifts: 1 set	Backbone 1H, 13C, and 15N Chemical Shift Assignments for hFABP1 triple-mutant (K57A,E77A,K96A)	A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists	Biswaranjan Mohanty, Bonan Liu, Bradley C Doak, Christopher Porter, Craig S Clements, Indu R Chandrashekaran, Laurent Vuillard, Martin J Scanlon, Martin L Williams, Michelle L Halls, Olga Ilyichova, Patrick Genissel, Rahul Patil, Richard J Weaver, Stephen J Headey
27012	2017-06-30	Chemical Shifts: 1 set	Chemical shift assignments (HN,N,CA,CB) of oxidised n-NmDsbD	H(N), N, C(alpha) and C(beta) assignments of the two periplasmic domains of Neisseria meningitidis DsbD	Begona Heras, Biswaranjan Mohanty, Martin J Scanlon, Martin L Williams, Roxanne P Smith
27015	2017-06-30	Chemical Shifts: 1 set	Chemical shift assignments (HN,N,CA,CB) of reduced c-NmDsbD	H(N), N, C(alpha) and C(beta) assignments of the two periplasmic domains of Neisseria meningitidis DsbD	Begona Heras, Biswaranjan Mohanty, Martin J Scanlon, Martin L Williams, Roxanne P Smith
27014	2017-06-30	Chemical Shifts: 1 set	Chemical shift assignments (HN,N,CA,CB) of oxidised c-NmDsbD	H(N), N, C(alpha) and C(beta) assignments of the two periplasmic domains of Neisseria meningitidis DsbD	Begona Heras, Biswaranjan Mohanty, Martin J Scanlon, Martin L Williams, Roxanne P Smith
27013	2017-06-30	Chemical Shifts: 1 set	Chemical shift assignments (HN,N,CA,CB) of reduced n-NmDsbD	H(N), N, C(alpha) and C(beta) assignments of the two periplasmic domains of Neisseria meningitidis DsbD	Begona Heras, Biswaranjan Mohanty, Martin J Scanlon, Martin L Williams, Roxanne P Smith
30189	2017-04-06	Chemical Shifts: 1 set	Model structure of oxidized PaDsbA1 and 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine complex	Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1	Biswaranjan Mohanty, Craig J Morton, Jamie S Simpson, Jennifer L Martin, Kieran Rimmer, Mansha Vazirani, Martin J Scanlon, Mathieu Coincon, Roisin M McMahon, Stephanie Tay, Stephen J Headey, Stephen R Shouldice
26712	2015-12-22	Heteronuclear NOE Values: 6 sets Order Parameters: 3 sets	Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:09 in complex with the peptide pVIPR	Flexibility of the DsbA Oxidoreductase from Vibrio cholerae - a 15N - 1H Heteronuclear NMR Relaxation Analysis of Oxidized and Reduced Forms of DsbA	Edward J d'Auvergne, James H Horne, Martin Scanlon J, Murray H Coles, Paul R Gooley, Richard H Prankerd, Tony H Velkov, William N Charman, Yanni H Chen
26713	2015-12-22	Heteronuclear NOE Values: 6 sets Order Parameters: 3 sets	Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:09 in complex with the peptide TIS	Flexibility of the DsbA Oxidoreductase from Vibrio cholerae - a 15N - 1H Heteronuclear NMR Relaxation Analysis of Oxidized and Reduced Forms of DsbA	Edward J d'Auvergne, James H Horne, Martin Scanlon J, Murray H Coles, Paul R Gooley, Richard H Prankerd, Tony H Velkov, William N Charman, Yanni H Chen
26711	2015-12-22	Heteronuclear NOE Values: 6 sets Order Parameters: 3 sets	Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:05 in complex with the peptide TIS	1: Flexibility of the DsbA Oxidoreductase from Vibrio cholerae - a 15N - 1H Heteronuclear NMR Relaxation Analysis of Oxidized and Reduced Forms of DsbA 2: Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor.	Edward J d'Auvergne, James H Horne, Martin Scanlon J, Murray H Coles, Paul R Gooley, Richard H Prankerd, Tony H Velkov, William N Charman, Yanni H Chen
26710	2015-12-22	Heteronuclear NOE Values: 6 sets Order Parameters: 3 sets	Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:05 in complex with the peptide pVIPR	Probing the Flexibility of the DsbA Oxidoreductase from Vibrio cholerae - a 15N - 1H Heteronuclear NMR Relaxation Analysis of Oxidized and Reduced Forms of DsbA	Edward J d'Auvergne, James H Horne, Martin Scanlon J, Murray H Coles, Paul R Gooley, Richard H Prankerd, Tony H Velkov, William N Charman, Yanni H Chen
26648	2018-06-27	Chemical Shifts: 1 set	FVO Plasmodium falciparum AMA1	Solution NMR characterization of apical membrane antigen 1 and small molecule interactions as a basis for designing new antimalarials	Bankala Krishnarjuna, Cael O Debono, Christopher A MacRaild, Garima Jaipuria, Hanudatta S Atreya, Hiromasa Yagi, Indu R Chandrashekaran, Martin J Scanlon, Peter J Scammells, Raymond Lam, Raymond S Norton, San Sui S Lim, Shane M Devine
25134	2019-07-11	Chemical Shifts: 1 set	H, N, Calpha assignments of AMA1-bound R1 peptide at pH 7 and 313k	Identification of the Binding Site of Apical Membrane Antigen 1 (AMA1) Inhibitors Using a Paramagnetic Probe	Bankala Krishnarjuna, Cael O Debono, Christopher A MacRaild, Geqing Wang, Mansura Akter, Martin J Scanlon, Nyssa Drinkwater, Peter J Scammells, Raymond S Norton, Shane M Devine, Sheena McGowan, Simon C Drew
19864	2019-07-12	Chemical Shifts: 1 set	H, N, Halpha, Calpha and Cbeta assignments of R1 peptide at pH 5 and 313 K	Molecular insights into the interaction between Plasmodium falciparum apical membrane antigen 1 and an invasion-inhibitory peptide	Biswaranjan Mohanty, Christopher A MacRaild, Geqing Wang, Jamie S Simpson, Martin J Scanlon, Mehdi Mobli, Nathan Cowieson, Raymond S Norton, Robin F Anders, Sheena McGowen
19839	2019-01-11	Chemical Shifts: 1 set	H, N, Calpha and Cbeta assignments of reduced Escherichia coli DsbA at pH 6.8	Application of fragment-based screening to the design of inhibitors of Escherichia coli DsbA.	Begona Heras, Biswaranjan Mohanty, Bradley C Doak, Brent R Plumb, Ellen C Gleeson, James Horne, Jamie S Simpson, Jennifer L Martin, Kieran Rimmer, Luke A Adams, Makrina Totsika, Mansha Vazirani, Mark D Mulcair, Martin J Scanlon, Martin L Williams, Olga V Ilyichova, Pooja Sharma, Sofia Caria, Stephen J Headey, Stephen R Shouldice
19838	2019-01-11	Chemical Shifts: 1 set	H, N, Calpha and Cbeta assignments of oxidized Escherichia coli DsbA at pH 6.8	Application of fragment-based screening to the design of inhibitors of Escherichia coli DsbA.	Begona Heras, Biswaranjan Mohanty, Bradley C Doak, Brent R Plumb, Ellen C Gleeson, James Horne, Jamie S Simpson, Jennifer L Martin, Kieran Rimmer, Luke A Adams, Makrina Totsika, Mansha Vazirani, Mark D Mulcair, Martin J Scanlon, Martin L Williams, Olga V Ilyichova, Pooja Sharma, Sofia Caria, Stephen J Headey, Stephen R Shouldice
19687	2014-02-10	Chemical Shifts: 1 set	immune signalling subunit	immune signalling subunit	Biswaranjan Mohanty, Clive Tregaskes, James McCluskey, Jamie Rossjohn, Jim Kaufman, Martin Scanlon, Matthew E Call, Melissa Call, Richard Berry, Ruide Koh, Stephen J Headey
19417	2014-11-10	Chemical Shifts: 1 set	NMR solution structure of oxidised PaDsbA	The DsbA oxidoreductase from Pseudomonas aeruginosa binds ligands at a site alternate to other DsbAs	Biswaranjan Mohanty, Craig Morton, Jamie S Simpson, Jennifer L Martin, Kieran Rimmer, Mansha Vazirani, Martin J Scanlon, Stephen J Headey, Stephen R Shouldice
19413	2013-12-09	Chemical Shifts: 1 set	KpDsbA	Comparative Sequence, Structure and Redox Analyses of Klebsiella pneumoniae DsbA Show That Anti-Virulence Target DsbA Enzymes Fall into Distinct Classes	Begona A Heras, Biswaranjan Mohanty, David P Fairlie, Fabian Kurth, Jennifer L Martin, Kieran Rimmer, Lakshmanane Premkumar, Maria A Halili, Martin J Scanlon, Stephen R Shouldice, Wilko Duprez
19414	2014-11-10	Chemical Shifts: 1 set	PaDsbA	The DsbA oxidoreductase from Pseudomonas aeruginosa binds ligands at a site alternate to other DsbAs	Biswaranjan Mohanty, Craig Morton, Jamie S Simpson, Jennifer L Martin, Kieran Rimmer, Mansha Vazirani, Martin J Scanlon, Stephen J Headey, Stephen R Shouldice
19064	2014-02-13	Chemical Shifts: 1 set	TIAR RRM2 chemical shifts in bound to RNA 5'-UUAUUU-3'	Distinct binding properties of TIAR RRMs and linker region.	Henry S Kim, Jacqueline A Wilce, Martin J Scanlon, Matthew CJ Wilce, Myriam Gorospe, Stephen J Headey, Yano MK Yoga
19063	2014-02-13	Chemical Shifts: 1 set	TIAR RRM2 chemical shifts in the apo state	Distinct binding properties of TIAR RRMs and linker region.	Henry S Kim, Jacqueline A Wilce, Martin J Scanlon, Matthew CJ Wilce, Myriam Gorospe, Stephen J Headey, Yano MK Yoga
18942	2013-11-08	Chemical Shifts: 1 set	alpha-1 integrin I-domain in complex with GLOGEN triple helical peptide	The structure of integrin 1I domain in complex with a collagen-mimetic peptide.	Biswaranjan Mohanty, James D Swarbrick, Jamie S Simpson, Jonas Emsley, Martin J Scanlon, Paul A McEwan, Rahul Patil, Stephen J Headey, Terrence D Mulhern, Yanni K-Y Chin
18020	2013-02-19	Chemical Shifts: 1 set	Backbone 1H, 13C, and 15N Chemical Shift Assignments of Apo Human Integrin Alpha1 I-domain	Assignments of human integrin 1I domain in the apo and Mg+ bound states.	Biswaranjan Mohanty, Jamie S Simpson, Jonas Emsley, Martin J Scanlon, Stephen Headey, Yanni K-Y Chin
18021	2013-02-19	Chemical Shifts: 1 set	Backbone 1H, 13C, and 15N Chemical Shift Assignments of Mg2+ bound Human Integrin Alpha1 I-domain	Assignments of human integrin a1I domain in the apo and Mg2+ bound states.	Biswaranjan Mohanty, Jamie S Simpson, Jonas Emsley, Martin J Scanlon, Stephen Headey, Yanni K-Y Chin
16329	2009-12-11	Chemical Shifts: 1 set	1H, 15N and 13C chemical shift assignments for the oxidised form of the DsbA oxidoreductase from Staphylococcus aureus	Backbone and side chain 1H, 15N and 13C assignments for the oxidised and reduced forms of the oxidoreductase protein DsbA from Staphylococcus aureus.	David K Chalmers, Jennifer L Martin, Martin J Scanlon, Martin L Williams
16330	2009-12-11	Chemical Shifts: 1 set	1H, 15N and 13C chemical shift assignments for the reduced form of the DsbA oxidoreductase from Staphylococcus aureus	Backbone and side chain 1H, 15N and 13C assignments for the oxidised and reduced forms of the oxidoreductase protein DsbA from Staphylococcus aureus.	David K Chalmers, Jennifer L Martin, Martin J Scanlon, Martin L Williams
15643	2008-06-05	Chemical Shifts: 1 set	Backbone chemical shift assignments for ketopantoate reductase (KPR) from E. coli	Backbone assignments of the 34 kDa ketopantoate reductase from E. coli	Amelia Vom, Jamie S Simpson, Martin J Scanlon, Stephen J Headey
7360	2007-06-26	Chemical Shifts: 1 set	1H, 15N and 13C chemical shift assignments for reduced and oxidised forms of the DsbA oxidoreductase from Vibrio cholerae	Backbone and side chain 1H, 15N and 13C assignments for the reduced form of the oxidoreductase protein DsbA from Vibrio cholerae	James Horne, Martin J Scanlon
7359	2007-06-26	Chemical Shifts: 1 set	1H, 15N and 13C chemical shift assignments for reduced and oxidised forms of the DsbA oxidoreductase from Vibrio cholerae	Backbone and side chain 1H, 15N and 13C assignments for the reduced form of the oxidoreductase protein DsbA from Vibrio cholerae	James Horne, Martin J Scanlon
7357	2007-03-09	Chemical Shifts: 1 set	HN,CA,CB Chemical shift assignments for apo-Rat intestinal fatty acid binding protein, Clofibric acid-Rat intestinal fatty acid binding protein complex, Fenofibric acid-Rat intestinal fatty acid binding protein complex and Tolfenamic acid-Rat intestinal fatty acid binding protein complex.	Examination of the role of intestinal fatty acid-binding protein in drug absorption using a parallel artificial membrane permeability assay.	Aisha Languerre, Christopher JH Porter, Eric Jones, James Horne, Martin J Scanlon, Tony Velkov
15082	2007-03-08	Chemical Shifts: 1 set	HN,CA,CB Chemical shift assignments for apo-Rat intestinal fatty acid binding protein, Clofibric acid-Rat intestinal fatty acid binding protein complex, Fenofibric acid-Rat intestinal fatty acid binding protein complex and Tolfenamic acid-Rat intestinal fatty acid binding protein complex.	Examination of the role of intestinal fatty acid-binding protein in drug absorption using a parallel artificial membrane permeability assay.	Aisha Languerre, Christopher JH Porter, Eric Jones, James Horne, Martin J Scanlon, Tony Velkov
7356	2007-03-08	Chemical Shifts: 1 set	HN,CA,CB Chemical shift assignments for apo-Rat intestinal fatty acid binding protein, Clofibric acid-Rat intestinal fatty acid binding protein complex, Fenofibric acid-Rat intestinal fatty acid binding protein complex and Tolfenamic acid-Rat intestinal fatty acid binding protein complex.	Examination of the role of intestinal fatty acid-binding protein in drug absorption using a parallel artificial membrane permeability assay.	Aisha Languerre, Christopher JH Porter, Eric Jones, James Horne, Martin J Scanlon, Tony Velkov