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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Entry ID | Data summary | Entry Title | Citation Title(s) | Authors |
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28102 | 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
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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 | 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
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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 | 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
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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 | 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
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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 | 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
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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 | 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 | 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
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Begona Heras, Biswaranjan Mohanty, Martin J Scanlon, Martin L Williams, Roxanne P Smith |
27015 | 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
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Begona Heras, Biswaranjan Mohanty, Martin J Scanlon, Martin L Williams, Roxanne P Smith |
27014 | 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
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Begona Heras, Biswaranjan Mohanty, Martin J Scanlon, Martin L Williams, Roxanne P Smith |
27013 | 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
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Begona Heras, Biswaranjan Mohanty, Martin J Scanlon, Martin L Williams, Roxanne P Smith |
30189 | 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
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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 |
26711 | 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 |
26713 | 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
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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 |
26712 | 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
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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 | 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
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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 | 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
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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 | 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
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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 |
19921 | Chemical Shifts: 1 set |
hIFABP-oleate complex |
Structure of oleate bound human intestinal fatty acid binding protein
|
Biswaranjan Mohanty, Christopher Porter, Martin Scanlon, Rahul Patil, Stephen Headey |
19864 | 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
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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 | 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.
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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 | 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.
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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 |
19727 | Chemical Shifts: 1 set |
HIFABP_Ketorolac_complex |
Characterization of Two Distinct Modes of Drug Binding to Human Intestinal Fatty Acid Binding Protein
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Martin Scanlon, Rahul Patil |
19687 | Chemical Shifts: 1 set |
immune signalling subunit |
immune signalling subunit
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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 | 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
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Biswaranjan Mohanty, Craig Morton, Jamie S Simpson, Jennifer L Martin, Kieran Rimmer, Mansha Vazirani, Martin J Scanlon, Stephen J Headey, Stephen R Shouldice |
19414 | Chemical Shifts: 1 set |
PaDsbA |
The DsbA oxidoreductase from Pseudomonas aeruginosa binds ligands at a site alternate to other DsbAs
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Biswaranjan Mohanty, Craig Morton, Jamie S Simpson, Jennifer L Martin, Kieran Rimmer, Mansha Vazirani, Martin J Scanlon, Stephen J Headey, Stephen R Shouldice |
19413 | 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
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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 |
19064 | Chemical Shifts: 1 set |
TIAR RRM2 chemical shifts in bound to RNA 5'-UUAUUU-3' |
Distinct binding properties of TIAR RRMs and linker region.
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Henry S Kim, Jacqueline A Wilce, Martin J Scanlon, Matthew CJ Wilce, Myriam Gorospe, Stephen J Headey, Yano MK Yoga |
19063 | Chemical Shifts: 1 set |
TIAR RRM2 chemical shifts in the apo state |
Distinct binding properties of TIAR RRMs and linker region.
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Henry S Kim, Jacqueline A Wilce, Martin J Scanlon, Matthew CJ Wilce, Myriam Gorospe, Stephen J Headey, Yano MK Yoga |
18942 | 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.
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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 |
18707 | Chemical Shifts: 1 set |
Solution structure of TamA POTRA domain I |
The C-terminal beta-signal-like motif of TamB facilitates efficient autotransporter secretion.
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Joel Selkrig, Mark Schembri, Martin Scanlon, Matthew Belousoff, Minh-Duy Phan, Nermin Celik, Stephen Headey, Trevor Lithgow |
18020 | 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.
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Biswaranjan Mohanty, Jamie S Simpson, Jonas Emsley, Martin J Scanlon, Stephen Headey, Yanni K-Y Chin |
18021 | 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.
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Biswaranjan Mohanty, Jamie S Simpson, Jonas Emsley, Martin J Scanlon, Stephen Headey, Yanni K-Y Chin |
16329 | 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.
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David K Chalmers, Jennifer L Martin, Martin J Scanlon, Martin L Williams |
16330 | 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.
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David K Chalmers, Jennifer L Martin, Martin J Scanlon, Martin L Williams |
15643 | 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
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Amelia Vom, Jamie S Simpson, Martin J Scanlon, Stephen J Headey |
7360 | 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
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James Horne, Martin J Scanlon |
7359 | 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
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James Horne, Martin J Scanlon |
7357 | 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.
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Aisha Languerre, Christopher JH Porter, Eric Jones, James Horne, Martin J Scanlon, Tony Velkov |
15082 | 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.
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Aisha Languerre, Christopher JH Porter, Eric Jones, James Horne, Martin J Scanlon, Tony Velkov |
7356 | 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.
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Aisha Languerre, Christopher JH Porter, Eric Jones, James Horne, Martin J Scanlon, Tony Velkov |