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Entry ID	Original Release date	Data summary	Entry Title	Citation Title	Authors
52547	2024-11-05	Chemical Shifts: 1 set	Solution NMR assignment of Coxsackievirus B3 (CVB3) 3C protease	A Structural Investigation of the Interaction between a GC-376-Based Peptidomimetic PROTAC and Its Precursor with the Viral Main Protease of Coxsackievirus B3	Alessia De Santis, Andrea Orsetti, Andrea Trabocchi, Antonio Rosato, Deborah Grifagni, Elena Lenci, Francesca Cantini, Mariapina D'Onofrio, Simone Ciofi-Baffoni, Vito Calderone
31102	2024-03-08	Chemical Shifts: 1 set	NMR structure of L5pG ([p23W, G24W]kalata B1)	Nucleation of a key beta-turn promotes cyclotide oxidative folding	Conan K Wang, David J Craik, Simon J de Veer, Sixin Tian, Thomas Durek
50778	2021-06-25	Chemical Shifts: 1 set Dipolar Coupling Values: 1 set	Structure and topology of DWORF in bicelles by oriented solid-state NMR	A kink in DWORF helical structure controls the activation of the sarcoplasmic reticulum Ca 2+-ATPase	Alfonso De Simone, Daniel K Weber, Erik K Larsen, Gianluigi Veglia, Seth Robia, Songlin Wang, Tata Gopinath, U Venkateswara V Reddy
50779	2021-12-14	Chemical Shifts: 1 set Dipolar Coupling Values: 1 set	Structure and topology of DWORF-P15A in bicelles by oriented solid-state NMR	A kink in DWORF helical structure controls the activation of the sarcoplasmic reticulum Ca 2+-ATPase	Alfonso De Simone, Daniel K Weber, Erik K Larsen, Gianluigi Veglia, Seth Robia, Songlin Wang, Tata Gopinath, U Venkateswara V Reddy
50719	2021-05-18	Chemical Shifts: 1 set Dipolar Coupling Values: 1 set	Monomeric phosphorylated phospholamban in oriented bicelles	Structural basis for allosteric control of the SERCA-Phospholamban membrane complex by Ca 2+ and phosphorylation	Alfonso De Simone, Daniel K Weber, David D Thomas, Erik K Larsen, Gianluigi Veglia, Martin B Gustavsson, Razvan L Cornea, Songlin Wang, Tata Gopinath, U Venkateswara V Reddy
50718	2021-05-18	Chemical Shifts: 1 set Dipolar Coupling Values: 1 set	Monomeric phospholamban in oriented bicelles	Structural basis for allosteric control of the SERCA-Phospholamban membrane complex by Ca 2+ and phosphorylation	Alfonso De Simone, Daniel K Weber, David D Thomas, Erik K Larsen, Gianluigi Veglia, Martin B Gustavsson, Razvan L Cornea, Songlin Wang, Tata Gopinath, U Venkateswara V Reddy
50721	2021-05-18	Chemical Shifts: 1 set Dipolar Coupling Values: 1 set	Phospholamban bound to SERCA in oriented bicelles (calcium-bound E1 state)	Structural basis for allosteric control of the SERCA-Phospholamban membrane complex by Ca 2+ and phosphorylation	Alfonso De Simone, Daniel K Weber, David D Thomas, Erik K Larsen, Gianluigi Veglia, Martin B Gustavsson, Razvan L Cornea, Songlin Wang, Tata Gopinath, U Venkateswara V Reddy
50723	2021-05-18	Chemical Shifts: 1 set Dipolar Coupling Values: 1 set	Phosphorylated phospholamban bound to SERCA in oriented bicelles (calcium-bound E1 state)	Structural basis for allosteric control of the SERCA-Phospholamban membrane complex by Ca 2+ and phosphorylation	Alfonso De Simone, Daniel K Weber, David D Thomas, Erik K Larsen, Gianluigi Veglia, Martin B Gustavsson, Razvan L Cornea, Songlin Wang, Tata Gopinath, U Venkateswara V Reddy
50722	2021-05-18	Chemical Shifts: 1 set Dipolar Coupling Values: 1 set	Phosphorylated phospholamban bound to SERCA in oriented bicelles (calcium-free E2 state)	Structural basis for allosteric control of the SERCA-Phospholamban membrane complex by Ca 2+ and phosphorylation	Alfonso De Simone, Daniel K Weber, David D Thomas, Erik K Larsen, Gianluigi Veglia, Martin B Gustavsson, Razvan L Cornea, Songlin Wang, Tata Gopinath, U Venkateswara V Reddy
50720	2021-05-18	Chemical Shifts: 1 set Dipolar Coupling Values: 1 set	Phospholamban bound to SERCA in oriented bicelles (calcium-free E2 state)	Structural basis for allosteric control of the SERCA-Phospholamban membrane complex by Ca 2+ and phosphorylation	Alfonso De Simone, Daniel K Weber, David D Thomas, Erik K Larsen, Gianluigi Veglia, Martin B Gustavsson, Razvan L Cornea, Songlin Wang, Tata Gopinath, U Venkateswara V Reddy
50528	2021-02-17	Chemical Shifts: 1 set	Backbone chemical shift assignments for the C-terminal domain of T183A human prion protein (residues 125-230) at 16deg C, pH 7.	Backbone NMR assignments of the C-terminal domain of the human prion protein and its disease-associated T183A variant	Alfonso De Simone, Maximo Sanz-Hernandez
50527	2021-02-17	Chemical Shifts: 1 set	Backbone chemical shift assignments for the C-terminal domain of wild type human prion protein (residues 125-230) at 16deg C, pH 7.	Backbone NMR assignments of the C-terminal domain of the human prion protein and its disease-associated T183A variant	Alfonso De Simone, Maximo Sanz-Hernandez
30667	2020-04-16	Chemical Shifts: 1 set Spectral_peak_list: 1 set	NMR solution structure of SFTI1 based KLK7 protease inhibitor	Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides	Andrew White, Conan K Wang, David Craik, Gordon J King, Guojie Wu, Joakim E Swedberg, Kuok Yap, Peta Harvey, Ruby Law, Simon de Veer, Thomas Durek
30666	2020-04-16	Chemical Shifts: 1 set Spectral_peak_list: 1 set	NMR solution structure of SFTI-R10	Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides	Andrew White, Conan K Wang, David Craik, Gordon J King, Guojie Wu, Joakim E Swedberg, Kuok Yap, Peta Harvey, Ruby Law, Simon de Veer, Thomas Durek
30668	2020-04-16	Chemical Shifts: 1 set Spectral_peak_list: 1 set	NMR solution structure of SFTI-1 based plasmin inhibitor	Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides	Andrew White, Conan K Wang, David Craik, Gordon J King, Guojie Wu, Joakim E Swedberg, Kuok Yap, Peta Harvey, Ruby Law, Simon de Veer, Thomas Durek
30669	2020-04-16	Chemical Shifts: 1 set Spectral_peak_list: 1 set	NMR solution structure of triazole bridged matriptase inhibitor	Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides	Andrew White, Conan K Wang, David Craik, Gordon J King, Guojie Wu, Joakim E Swedberg, Kuok Yap, Peta Harvey, Ruby Law, Simon de Veer, Thomas Durek
30670	2020-04-16	Chemical Shifts: 1 set Spectral_peak_list: 1 set	NMR solution structure of a triazole bridged KLK7 inhibitor	Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides	Andrew White, Conan K Wang, David Craik, Gordon J King, Guojie Wu, Joakim E Swedberg, Kuok Yap, Peta Harvey, Ruby Law, Simon de Veer, Thomas Durek
30671	2020-04-16	Chemical Shifts: 1 set Spectral_peak_list: 1 set	NMR solution structure of triazole bridged plasmin inhibitor	Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides	Andrew White, Conan K Wang, David Craik, Gordon J King, Guojie Wu, Joakim E Swedberg, Kuok Yap, Peta Harvey, Ruby Law, Simon de Veer, Thomas Durek
30654	2020-06-26	Chemical Shifts: 1 set Spectral_peak_list: 1 set	NMR solution structure of triazole bridged SFTI-1	Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides	Andrew White, Conan K Wang, David Craik, Gordon J King, Guojie Wu, Joakim E Swedberg, Kuok Yap, Peta Harvey, Ruby Law, Simon de Veer, Thomas Durek
27948	2019-09-25	Chemical Shifts: 1 set	Backbone 1H, 13C, and 15N Chemical Shift Assignments for ribosomal protein bL12 S89C and with LBT tag	Probing the dynamic stalk region of the ribosome using solution NMR	Alfonso de Simone, Christopher A Waudby, Christopher M Dobson, Daniel Haussinger, Helene MM Launay, John Christodoulou, John P Kirkpatrick, Lisa D Cabrita, Michele Vendruscolo, Xiaolin Wang
27944	2019-09-25	Chemical Shifts: 1 set	Backbone 1H, 13C, and 15N Chemical Shift Assignments for ribosomal protein bL12 S89C	Probing the dynamic stalk region of the ribosome using solution NMR	Alfonso de Simone, Christopher A Waudby, Christopher M Dobson, Daniel Haussinger, Helene MM Launay, John Christodoulou, John P Kirkpatrick, Lisa D Cabrita, Michele Vendruscolo, Xiaolin Wang
34359	2019-10-03	Chemical Shifts: 1 set	NMR solution structure of LSR2-T112D binding domain.	Protein kinase B controls Mycobacterium tuberculosis growth via phosphorylation of the transcriptional regulator Lsr2 at threonine 112	Adam A Witney, Andrew R Bottrill, Angelique De Visch, Christian Roumestand, Galina V Mukamolova, Heena Jagatia, Helen M O'Hare, Iona L Bartek, Kawther Alqaseer, Malgorzata Wegrzyn, Martin Cohen-Gonsaud, Martin I Voskuil, Obolbek Turapov, Paul Ajuh, Philippe Barthe, Simon J Waddell
34358	2019-10-03	Chemical Shifts: 1 set	NMR solution structure of LSR2 binding domain.	Protein kinase B controls Mycobacterium tuberculosis growth via phosphorylation of the transcriptional regulator Lsr2 at threonine 112	Adam A Witney, Andrew R Bottrill, Angelique De Visch, Christian Roumestand, Galina V Mukamolova, Heena Jagatia, Helen M O'Hare, Iona L Bartek, Kawther Alqaseer, Malgorzata Wegrzyn, Martin Cohen-Gonsaud, Martin I Voskuil, Obolbek Turapov, Paul Ajuh, Philippe Barthe, Simon J Waddell
27304	2019-09-09	Chemical Shifts: 1 set	Backbone 1H and 15N Chemical Shift Assignments for HOLO-BAMB5917	Structural basis for chain release from the enacyloxin polyketide synthase	Angelo Gallo, Daniel Griffiths, Dean Rea, Emmanuel de Los Santos, Gregory L Challis, Joleen Masschelein, Jozef R Lewandowski, Lucio Manzi, Matthew Jenner, Neil J Oldham, Paulina K Sydor, Shanshan Zhou, Shiou-Chuan C Tsai, Simone Kosol, Timothy R Valentic, Vilmos Fulop
30311	2018-04-11	Chemical Shifts: 1 set	Solution structure of phage displayed derived peptide inhibitor of frizzled 7 receptor	A selective peptide inhibitor of Frizzled 7 receptors disrupts intestinal stem cells	Aaron H Nile, Christopher Koth, Emily B Gogol, Felipe de Sousa E Melo, Frederic J de Sauvage, Laszlo G Komuves, Lijuan Zhou, Rami N Hannoush, Robert Piskol, Simon Hansen, Stephane Angers, Susmith Mukund, Wayne J Fairbrother, Weiru Wang, Yingnan Zhang, Yue Fu, Yvonne Franke, Zora Modrusan
27138	2018-06-21	Chemical Shifts: 1 set	HypF-N backbone assignment in non-toxic oligomer solution conditions	Backbone NMR assignments of HypF-N under conditions generating toxic and non-toxic oligomers	Alfonso De Simone, Claudia Capitini, Fabrizio Chiti, Jayneil R Patel, Yingqi Xu
27137	2018-06-21	Chemical Shifts: 1 set	HypF-N backbone assignment in toxic oligomer solution condition	Backbone NMR assignments of HypF-N under conditions generating toxic and non-toxic oligomers	Alfonso De Simone, Claudia Capitini, Fabrizio Chiti, Jayneil R Patel, Yingqi Xu
27139	2018-06-21	Chemical Shifts: 1 set	HypF-N native backbone assignment	Backbone NMR assignments of HypF-N under conditions generating toxic and non-toxic oligomers	Alfonso De Simone, Claudia Capitini, Fabrizio Chiti, Jayneil R Patel, Yingqi Xu
34112	2017-06-30	Chemical Shifts: 1 set Spectral_peak_list: 2 sets	Solution structure of ComGC from Streptococcus pneumoniae	Structure of the competence pilus major pilin ComGC in Streptococcus pneumoniae.	Birgitta Henriques-Normark, Casper de Lichtenberg, Kaare Teilum, Marie-Stephanie S Aschtgen, Peter Schmieder, Sandra Muschiol, Simon Erlendsson, Thomas Boesen, Umit Akbey, Vitor Oliveira
34085	2018-07-26	Chemical Shifts: 1 set	Bamb_5917 Acyl-Carrier Protein	Structural basis for chain release from the enacyloxin polyketide synthase	Angelo Gallo, Daniel Griffiths, Dean Rea, Emmanuel de Los Santos, Gregory L Challis, Joleen Masschelein, Jozef R Lewandowski, Lucio Manzi, Matthew Jenner, Neil J Oldham, Paulina K Sydor, Shanshan Zhou, Shiou-Chuan C Tsai, Simone Kosol, Timothy R Valentic, Vilmos Fulop
25744	2015-11-17	Chemical Shifts: 1 set	NMR structure and dynamics of the resuscitation promoting factor RpfC catalytic domain	NMR Structure and Dynamics of the Resuscitation Promoting Factor RpfC Catalytic Domain	Alessia Ruggiero, Alfonso De Simone, Carla Isernia, Gaetano Malgieri, Luigi Russo, Paolo Vincenzo Pedone, Rita Berisio, Vincenzo Maione
25700	2016-05-23	Chemical Shifts: 1 set	Solution Structure of R. palustris CsgH	Electrostatically-guided inhibition of Curli amyloid nucleation by the CsgC-like family of chaperones	Alfonso de Simone, Andres Escalera-Maurer, Benjamin Turner, Catherine Fletcher, Doryen Bubeck, Joanne Lo, Jonathan D Taylor, Lea Sefer, Marion Koch, Nicholas Darvill, Nicola Scull, Rosemary Wenman, Sebastian Lambert, Sergei G Kazarian, Steve J Matthews, Tuomas PJ Knowles, William J Hawthorne, Yinqi Xu
21057	2015-03-27	Chemical Shifts: 1 set	SFTI-TCTR N12 N14	Putting Proteases into Reverse Gear: the Role of Sequence and Conformation in Laskowski Mechanism Inhibition	David J Craik, Joakim E Swedberg, Johan K Rosengren, Jonathan M Harris, Maria Rosengren, Muharrem Akcan, Simon J de Veer
21056	2015-03-27	Chemical Shifts: 1 set	SFTI-TCTR N12 N14 NMeSer6	Putting Proteases into Reverse Gear: the Role of Sequence and Conformation in Laskowski Mechanism Inhibition	David J Craik, Joakim E Swedberg, Johan K Rosengren, Jonathan M Harris, Maria Brattsand, Muharrem Akcan, Simon J de Veer
19865	2014-06-30	Chemical Shifts: 1 set	LASSO PEPTIDE BASED INTEGRIN INHIBITOR: MICROCIN J25 VARIANT WITH RGDF SUBSTITUTION OF GLY12-ILE13-GLY14-THR15	Rational improvement of the affinity and selectivity of integrin binding of grafted lasso peptides.	Ettore Novellino, Francesco Saverio S Di Leva, Horst Kessler, Julian D Hegemann, Luciana Marinelli, Marcel Zimmermann, Mariarosaria De Simone, Mohamed A Marahiel, Stefan Zahler, Thomas A Knappe, Xiulan Xie
19157	2013-05-14	Chemical Shifts: 1 set	ATOMIC-RESOLUTION STRUCTURE OF A CROSS-BETA QUADRUPLET AMYLOID FIBRIL DETERMINED BY SOLID-STATE MAGIC ANGLE SPINNING NMR AND CRYO-EM	ATOMIC STRUCTURE AND HIERARCHICAL ASSEMBLY OF A CROSS-BETA AMYLOID FIBRIL.	A De simone, Anthony William Fitzpatrick, C A Waudby, C E Macphee, C M Dobson, C P Jaroniec, D K Clare, E V Orlova, G T Debelouchina, H R Mott, H R Saibil, L Wang, M A Caporini, M J Bayro, M Vendruscolo, R G Griffin, S Muller, T PJ Knowles, V Ladizhansky, V S Bajaj
19058	2013-12-02	Chemical Shifts: 1 set	Atomic-resolution structure of a doublet cross-beta amyloid fibril	Atomic structure and hierarchical assembly of a cross-beta amyloid fibril	Alfonso de Simone, Anthony WP Fitzpatrick, Cait E MacPhee, Christopher A Waudby, Christopher M Dobson, Christopher P Jaroniec, Daniel K Clare, Elena V Orlova, Galia T Debelouchina, Helen R Mott, Helen R Saibil, Luchun Wang, Marc A Caporini, Marvin J Bayro, Michele Vendruscolo, Robert G Griffin, Shirley Muller, Tuomas PJ Knowles, Vikram S Bajaj, Vladimir Ladizhansky
19062	2013-09-04	Chemical Shifts: 1 set	Atomic-resolution structure of a cross-beta protofilament	Atomic structure and hierarchical assembly of a cross- amyloid fibril.	Alfonso De Simone, Anthony WP Fitzpatrick, Cait E MacPhee, Christopher A Waudby, Christopher M Dobson, Christopher P Jaroniec, Daniel K Clare, Elena V Orlova, Galia T Debelouchina, Helen R Mott, Helen R Saibil, Luchun Wang, Marc A Caporini, Marvin J Bayro, Michele Vendruscolo, Robert G Griffin, Shirley A Muller, Tuomas PJ Knowles, Vikram S Bajaj, Vladimir Ladizhansky
19060	2013-12-02	Chemical Shifts: 1 set	Atomic-resolution structure of a triplet cross-beta amyloid fibril	Atomic structure and hierarchical assembly of a cross-beta amyloid fibril	Alfonso de Simone, Anthony WP Fitzpatrick, Cait E MacPhee, Christopher A Waudby, Christopher M Dobson, Christopher P Jaroniec, Daniel K Clare, Elena V Orlova, Galia T Debelouchina, Helen R Mott, Helen R Saibil, Luchun Wang, Marc A Caporini, Marvin J Bayro, Michele Vendruscolo, Robert G Griffin, Shirley Muller, Tuomas PJ Knowles, Vikram S Bajaj, Vladimir Ladizhansky
18256	2013-02-11	Chemical Shifts: 1 set	R state structure of monomeric phospholamban (C36A, C41F, C46A)	Structures of the excited states of phospholamban and shifts in their populations upon phosphorylation.	Alfonso De Simone, Gianluigi Veglia, Lei Shi, Martin Gustavsson, Michele Vendruscolo, Rinaldo W Montalvao
17919	2012-07-16	Chemical Shifts: 1 set	Description of the structural fluctuations of proteins from structure-based calculations of residual dipolar couplings	Determination of structural fluctuations of proteins from structure-based calculations of residual dipolar couplings.	Alfonso De Simone, Michele Vendruscolo, Rinaldo W Montalvao
17505	2011-06-07	Chemical Shifts: 1 set	1H, 13C, and 15N Chemical Shift Assignments for human muscle Acylphosphatase	(1)H, (13)C and (15)N resonance assignments of human muscle acylphosphatase.	Alfonso De Simone, Christopher M Dobson, Fabrizio Chiti, Francesco Bemporad, Giuliana Fusco, Michele Vendruscolo, Shang-Te Danny Hsu
15130	2007-03-06	Chemical Shifts: 1 set	CA Chemical Shift Assignments for alpha-bungarotoxin (pH6.0)	MMD and NMR studies of alpha-bungarotoxin surface accessibility	Alfonso De Simone, Andrea Bernini, Filippo Prischi, Neri Niccolai, Ottavia Spiga, Vincenzo Venditti
6731	2007-01-29	Chemical Shifts: 1 set	Backbone 1H, 13C, and 15N Chemical Shift Assignments for BOFC	The structure of BofC, an inter-compartmental signalling factor in sporulation in Bacillus	Anthony J Wilkinson, Eiso Ab, Gert Folkers, Hayley M Patterson, James A Brannigan, Keith S Wilson, Rob de Jong, Rob Kaptein, Simon M Cutting, Tammo Diercks, Vincent Truffault