Evolutionary and molecular basis of ADP-ribosylation reversal by zinc-dependent macrodomains Antonio Ariza, Qiang Liu, Nathan Cowieson, Ivan Ahel, Dmitri V. Filippov, Johannes Gregor Matthias Rack
Journal Of Biological Chemistry, 20 Sept 2024 DOI: 10.1016/j.jbc.2024.107770 Journal Paper B21-High Throughput SAXS I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access The role of water networks in phosphodiesterase inhibitor dissociation and kinetic selectivity Antoni R. Blaazer, Abhimanyu K. Singh, Lorena Zara, Pierre Boronat, Lady J. Bautista, Steve Irving, Maciej Majewski, Xavier Barril, Maikel Wijtmans, U. Helena Danielson, Geert Jan Sterk, Rob Leurs, Jacqueline E. Van Muijlwijk-Koezen, David G. Brown, Iwan De Esch
Chemmedchem, Aug 2024 DOI: 10.1002/cmdc.202400417 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access Selective Aurora A-TPX2 interaction inhibitors have in vivo efficacy as targeted antimitotic agents Simon R. Stockwell, Duncan E. Scott, Gerhard Fischer, Estrella Guarino, Timothy P. C. Rooney, Tzu-Shean Feng, Tommaso Moschetti, Rajavel Srinivasan, Esther Alza, Alice Asteian, Claudio Dagostin, Anna Alcaide, Mathieu Rocaboy, Beata Blaszczyk, Alicia Higueruelo, Xuelu Wang, Maxim Rossmann, Trevor R. Perrior, Tom L. Blundell, David R. Spring, Grahame Mckenzie, Chris Abell, John Skidmore, Ashok R. Venkitaraman, Marko Hyvonen
Journal Of Medicinal Chemistry, 9 Aug 2024 DOI: 10.1021/acs.jmedchem.4c01165 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them Subhadra Dalwani, Alexander Metz, Franziska U. Huschmann, Manfred S. Weiss, Rik K. Wierenga, Rajaram Venkatesan
Acta Crystallographica Section D Structural Biology, 80 Aug 2024 DOI: 10.1107/S2059798324006557 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access Design, synthesis, and in vitro biological evaluation of meta-sulfonamidobenzamide-based antibacterial LpxH inhibitors Andrea Benediktsdottir, Sanjeewani Sooriyaarachchi, Sha Cao, Nina E. Ottosson, Stefan Lindström, Bo Lundgren, Katharina Klöditz, Daina Lola, Olga Bobileva, Einars Loza, Diarmaid Hughes, T. Alwyn Jones, Sherry L. Mowbray, Edouard Zamaratski, Anja Sandström, Anders Karlén
European Journal Of Medicinal Chemistry, 66 Aug 2024 DOI: 10.1016/j.ejmech.2024.116790 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access A fragment based competitive 19F LB‐NMR platform for hotspot directed ligand profiling William J. Mccarthy, Sherine E. Thomas, Tayo Olaleye, Jennifer A Boland, Rodrigo Andres Floto, Glyn Williams, Tom L. Blundell, Anthony G Coyne, Chris Abell
Angewandte Chemie International Edition, June 2024 DOI: 10.1002/anie.202406846 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access Broad protection against invasive fungal disease from a nanobody targeting the active site of fungal b‐1,3‐glucanosyltransferases Sergio Redrado-Hernández, Javier Macías-León, Jorge Castro-López, Ana Belén Sanz, Elena Dolader, Maykel Arias, Andrés Manuel González-Ramírez, David Sánchez-Navarro, Yuliya Petryk, Vladimir Farkaš, Cecile Vincke, Serge Muyldermans, Irene García-Barbazán, Celia Del Agua, Oscar Zaragoza, Javier Arroyo, Julián Pardo, Eva Gálvez, Ramon Hurtado-Guerrero
Angewandte Chemie International Edition, June 2024 DOI: 10.1002/anie.202405823 Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access Fragment-based discovery of a series of allosteric-binding site modulators of β-glucocerebrosidase Nick Palmer, Christopher Agnew, Caroline Benn, William J. Buffham, Joan N. Castro, Gianni Chessari, Mellissa Clark, Benjamin D. Cons, Joseph E. Coyle, Lee A. Dawson, Christopher C. F. Hamlett, Charlotte Hodson, Finn Holding, Christopher N. Johnson, John W. Liebeschuetz, Pravin Mahajan, James M. Mccarthy, Christopher W. Murray, Marc O’reilly, Torren Peakman, Amanda Price, Magdalini Rapti, Judith Reeks, Patrick Schöpf, Jeffrey D. St-Denis, Chiara Valenzano, Nicola G. Wallis, Reto Walser, Heather Weir, Nicola E. Wilsher, Andrew Woodhead, Carla F. Bento, Dominic Tisi
Journal Of Medicinal Chemistry, June 2024 DOI: 10.1021/acs.jmedchem.4c00702 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography Structural and thermodynamic characterization of a highly amyloidogenic dimer of transthyretin involved in a severe cardiomyopathy Lucas Do Amaral Martins, Priscila S. Ferreira, Otávio Augusto Leitão Dos Santos, Leticia Oliveira Martins, Luiz Gabriel Cabral Fernandes Barroso, Humberto M. Pereira, Márcia Waddington-Cruz, Fernando Lucas Palhano, Debora Foguel
Journal Of Biological Chemistry, 36 June 2024 DOI: 10.1016/j.jbc.2024.107495 Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) open access Structural and spectroscopic characterisation of Cytochrome c’ and Cytochrome P460 from Methylococcus capsulatus Hannah R. Adams
May 2024 Thesis I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography
Conserved proline residues prevent dimerization and aggregation in the β‐lactamase BlaC A. Chikunova, M. P. Manley, C. N. Heijjer, C. S. Drenth, A. J. Cramer-Blok, M. Ud Din Ahmad, A. Perrakis, M. Ubbink
Protein Science, 33 Apr 2024 DOI: 10.1002/pro.4972 Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) open access Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target Marcin Bielinski, Lucy R. Henderson, Yuliana Yosaatmadja, Lonnie P. Swift, Hannah T. Baddock, Matthew J. Bowen, Jurgen Brem, Philip S. Jones, Stuart P. Mcelroy, Angus Morrison, Michael Speake, Stan Van Boeckel, Els Van Doornmalen, Jan Van Groningen, Helma Van Den Hurk, Opher Gileadi, Joseph A Newman, Peter J. Mchugh, Christopher J. Schofield
Chemical Science, 60 Apr 2024 DOI: 10.1039/D4SC00367E Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access Antibiotic class with potent in vivo activity targeting lipopolysaccharide synthesis in Gram-negative bacteria Douglas L. Huseby, Sha Cao, Edouard Zamaratski, Sanjeewani Sooriyaarachchi, Shabbir Ahmad, Terese Bergfors, Laura Krasnova, Juris Pelss, Martins Ikaunieks, Einars Loza, Martins Katkevics, Olga Bobileva, Helena Cirule, Baiba Gukalova, Solveiga Grinberga, Maria Backlund, Ivailo Simoff, Anna T. Leber, Talía Berruga-Fernández, Dmitry Antonov, Vivekananda R. Konda, Stefan Lindström, Gustav Olanders, Peter Brandt, Pawel Baranczewski, Carina Vingsbo Lundberg, Edgars Liepinsh, Edgars Suna, T. Alwyn Jones, Sherry L. Mowbray, Diarmaid Hughes, Anders Karlén
Proceedings Of The National Academy Of Sciences, 121 Apr 2024 DOI: 10.1073/pnas.2317274121 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access Unexpected noncovalent off-target activity of clinical btk inhibitors leads to discovery of a dual NUDT5/14 antagonist Esra Balikci, Anne-Sophie M. C. Marques, Ludwig G. Bauer, Raina Seupel, James Bennett, Brigitt Raux, Karly Buchan, Klemensas Simelis, Usha Singh, Catherine Rogers, Jennifer Ward, Carol Cheng, Tamas Szommer, Kira Schützenhofer, Jonathan M. Elkins, David L. Sloman, Ivan Ahel, Oleg Fedorov, Paul E. Brennan, Kilian V. M. Huber
Journal Of Medicinal Chemistry, Apr 2024 DOI: 10.1021/acs.jmedchem.4c00072 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access Stabilization of the retromer complex: analysis of novel binding sites of bis-1,3-phenyl guanylhydrazone 2a to the VPS29/VPS35 interface Elisa Fagnani, Francesco Boni, Pierfausto Seneci, Davide Gornati, Luca Muzio, Eloise Mastrangelo, Mario Milani
Computational And Structural Biotechnology Journal, 1–2 Mar 2024 DOI: 10.1016/j.csbj.2024.02.026 Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) open access ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat Shunsuke Nishio, Chihiro Emori, Benjamin Wiseman, Dirk Fahrenkamp, Elisa Dioguardi, Sara Zamora-Caballero, Marcel Bokhove, Ling Han, Alena Stsiapanava, Blanca Algarra, Yonggang Lu, Mayo Kodani, Rachel E. Bainbridge, Kayla M. Komondor, Anne E. Carlson, Michael Landreh, Daniele De Sanctis, Shigeki Yasumasu, Masahito Ikawa, Luca Jovine
Cell, 187 Mar 2024 DOI: 10.1016/j.cell.2024.02.013 Journal Paper I02-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) open access Fragment-based discovery of allosteric inhibitors of SH2 domain-containing protein tyrosine phosphatase-2 (SHP2) James E. H. Day, Valerio Berdini, Joan Castro, Gianni Chessari, Thomas G. Davies, Philip J. Day, Jeffrey D. St. Denis, Hideto Fujiwara, Satoshi Fukaya, Christopher C. F. Hamlett, Keisha Hearn, Steven D. Hiscock, Rhian S. Holvey, Satoru Ito, Navrohit Kandola, Yasuo Kodama, John W. Liebeschuetz, Vanessa Martins, Kenichi Matsuo, Paul N. Mortenson, Sandra Muench, Yoko Nakatsuru, Hiroaki Ochiiwa, Nicholas Palmer, Torren Peakman, Amanda Price, Michael Reader, David C. Rees, Sharna J. Rich, Alpesh Shah, Yoshihiro Shibata, Tomoko Smyth, David G. Twigg, Nicola G. Wallis, Glyn Williams, Nicola E. Wilsher, Andrew Woodhead, Tadashi Shimamura, Christopher N. Johnson
Journal Of Medicinal Chemistry, 106 Mar 2024 DOI: 10.1021/acs.jmedchem.3c02118 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography Discovery of alternative binding poses through fragment-based identification of DHODH inhibitors Lindsey G. Deratt, E. Christine Pietsch, Justin S. Cisar, Edgar Jacoby, Faraz Kazmi, Rosalie Matico, Paul Shaffer, Alexandra Tanner, Weixue Wang, Ricardo Attar, James P. Edwards, Scott D. Kuduk
Acs Medicinal Chemistry Letters, 15 Mar 2024 DOI: 10.1021/acsmedchemlett.3c00543 Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2 William J. Bradshaw, Emma C. Kennedy, Tiago Moreira, Luke A. Smith, Rod Chalk, Vittorio L. Katis, Justin L. P. Benesch, Paul E. Brennan, Emma J. Murphy, Opher Gileadi
Structure, 44 Feb 2024 DOI: 10.1016/j.str.2024.01.005 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access Rational design of a cyclohexanone dehydrogenase for enhanced α, β-desaturation and substrate specificity Warispreet Singh, Nicola Brown, Hannah V. Mccue, Sophie R. Marriott, Richard C. Wilson, Justin Perry, Johan P. Turkenburg, Kshatresh D. Dubey, Stephen H. Prior, Andrew J. Carnell, Edward J. Taylor, Gary W. Black
Chemical Science, Feb 2024 DOI: 10.1039/D3SC04009G Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access Structure-guided engineering of immunotherapies targeting TRBC1 and TRBC2 in T cell malignancies Mathieu Ferrari, Matteo Righi, Vania Baldan, Patrycja Wawrzyniecka, Anna Bulek, Alexander Kinna, Biao Ma, Reyisa Bughda, Zulaikha Akbar, Saket Srivastava, Isaac Gannon, Mathew Robson, James Sillibourne, Ram Jha, Mohamed El-Kholy, Oliver Muhammad Amin, Evangelia Kokalaki, Mohammed Amin Banani, Rehan Hussain, William Day, Wen Chean Lim, Priyanka Ghongane, Jade R. Hopkins, Dennis Jungherz, Marco Herling, Martin Welin, Sachin Surade, Michael Dyson, John Mccafferty, Derek Logan, Shaun Cordoba, Simon Thomas, Andrew Sewell, Paul Maciocia, Shimobi Onuoha, Martin Pule
Nature Communications, 15 Feb 2024 DOI: 10.1038/s41467-024-45854-3 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access Structural studies of an abasic site DNA damage repair and DNA interstrand cross-link formation Barbora Landová
Feb 2024 Thesis I04-1-Macromolecular Crystallography (fixed wavelength)
Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni Lauro Ribeiro De Souza Neto, Bogar Omar Montoya, Jose Brandao-Neto, Anil Verma, Sebastian Bowyer, José Teófilo Moreira-Filho, Rafael Ferreira Dantas, Bruno Junior Neves, Carolina Horta Andrade, Frank Von Delft, Raymond J. Owens, Nicholas Furnham, Floriano Paes Silva-Jr
Scientific Reports, 14 Jan 2024 DOI: 10.1038/s41598-024-52018-2 Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) open access The prFMNH2-binding chaperone LpdD assists UbiD decarboxylase activation Deepanker Gahloth, Karl Fisher, Stephen Marshall, David Leys
Journal Of Biological Chemistry, 632 Jan 2024 DOI: 10.1016/j.jbc.2024.105653 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography open access UBE2A and UBE2B are recruited by an atypical E3 ligase module in UBR4 Lucy Barnsby-Greer, Peter D. Mabbitt, Marc-Andre Dery, Daniel R. Squair, Nicola T. Wood, Frederic Lamoliatte, Sven M. Lange, Satpal Virdee
Nature Structural & Molecular Biology, 116 Jan 2024 DOI: 10.1038/s41594-023-01192-4 Journal Paper I04-1-Macromolecular Crystallography (fixed wavelength) I24-Microfocus Macromolecular Crystallography open access PROTACs targeting BRM (SMARCA2) afford selective in vivo degradation over BRG1 (SMARCA4) and are active in BRG1 mutant xenograft tumor models Michael Berlin, Jennifer Cantley, Mark Bookbinder, Elizabeth Bortolon, Fabio Broccatelli, Greg Cadelina, Emily W. Chan, Huifen Chen, Xin Chen, Yunxing Cheng, Tommy K. Cheung, Kim Davenport, Dean Dinicola, Debbie Gordon, Brian D. Hamman, Alicia Harbin, Roy Haskell, Mingtao He, Alison J. Hole, Thomas Januario, Philip S. Kerry, Stefan G. Koenig, Limei Li, Mark Merchant, Inmaculada Pérez-Dorado, Jennifer Pizzano, Connor Quinn, Christopher M. Rose, Emma Rousseau, Leofal Soto, Leanna R. Staben, Hongming Sun, Qingping Tian, Jing Wang, Weifeng Wang, Crystal S. Ye, Xiaofen Ye, Penghong Zhang, Yuhui Zhou, Robert Yauch, Peter S. Dragovich
Journal Of Medicinal Chemistry, Jan 2024 DOI: 10.1021/acs.jmedchem.3c01781 Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) Fragment screening offers new leads in the search for Alzheimer's treatments Diamond Light Source
Jan 2024 Science Highlight I04-1-Macromolecular Crystallography (fixed wavelength)
Using BpyAla to generate copper artificial metalloenzymes: a catalytic and structural study E. Klemencic, R. C. Brewster, H. S. Ali, J. M. Richardson, A. G. Jarvis
Catalysis Science & Technology, 24 Jan 2024 DOI: 10.1039/D3CY01648J Journal Paper I03-Macromolecular Crystallography I04-1-Macromolecular Crystallography (fixed wavelength) I04-Macromolecular Crystallography I24-Microfocus Macromolecular Crystallography open access 
Macromolecular Crystallography
Macromolecular
Soft Condensed 
Imaging and
Biological
Magnetic
Structures and
Crystallography 
Spectroscopy