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Instruments / Technical Area	Publication Details	Published	Actions
I02-Macromolecular Crystallography I03-Macromolecular Crystallography	Combined inhibitor free-energy landscape and structural analysis reports on the mannosidase conformational coordinate Rohan J. Williams , Javier Iglesias-Fernández , Judith Stepper , Adam Jackson , Andrew Thompson , Elisabeth C. Lowe , John White , Harry J. Gilbert , Carme Rovira , Gideon J. Davies , Spencer J. Williams Angewandte Chemie International Edition 53 (4), 1087 - 1091 DOI: 10.1002/anie.201308334 PMID: 24339341 Diamond Proposal Number(s): [7864] Open Access Show Abstract ▼ Abstract: Mannosidases catalyze the hydrolysis of a diverse range of polysaccharides and glycoconjugates, and the various sequence-based mannosidase families have evolved ingenious strategies to overcome the stereoelectronic challenges of mannoside chemistry. Using a combination of computational chemistry, inhibitor design and synthesis, and X-ray crystallography of inhibitor/enzyme complexes, it is demonstrated that mannoimidazole-type inhibitors are energetically poised to report faithfully on mannosidase transition-state conformation, and provide direct evidence for the conformational itinerary used by diverse mannosidases, including β-mannanases from families GH26 and GH113. Isofagomine-type inhibitors are poor mimics of transition-state conformation, owing to the high energy barriers that must be crossed to attain mechanistically relevant conformations, however, these sugar-shaped heterocycles allow the acquisition of ternary complexes that span the active site, thus providing valuable insight into active-site residues involved in substrate recognition.	Jan 2014

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I02-Macromolecular Crystallography
I03-Macromolecular Crystallography

Combined inhibitor free-energy landscape and structural analysis reports on the mannosidase conformational coordinate