4CD7

The structure of GH113 beta-mannanase AaManA from Alicyclobacillus acidocaldarius in complex with ManIFG and beta-1,4-mannobiose

4CD7 の概要

• エントリーDOI: 10.2210/pdb4cd7/pdb
• 関連するPDBエントリー: 4CD4 4CD5 4CD6 4CD8
• 分子名称: ENDO-BETA-1,4-MANNANASE, beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ... (5 entities in total)
• 機能のキーワード: hydrolase, beta-mannosidase, mannosidase, glycoside hydrolase, gh26, gh113, cazy, enzyme-carbohydrate interaction, glycosidase inhibition, quantum mechanics, biocatalysis, conformation
• 由来する生物種: ALICYCLOBACILLUS ACIDOCALDARIUS
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 74025.17

構造登録者

Williams, R.J.,Iglesias-Fernandez, J.,Stepper, J.,Jackson, A.,Thompson, A.J.,Lowe, E.C.,White, J.M.,Gilbert, H.J.,Rovira, C.,Davies, G.J.,Williams, S.J. (登録日: 2013-10-30, 公開日: 2014-04-02, 最終更新日: 2023-12-20)

主引用文献

Williams, R.J.,Iglesias-Fernandez, J.,Stepper, J.,Jackson, A.,Thompson, A.J.,Lowe, E.C.,White, J.M.,Gilbert, H.J.,Rovira, C.,Davies, G.J.,Williams, S.J.
Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53:1087-, 2014

PubMed 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.

PubMed: 24339341
DOI: 10.1002/ANIE.201308334

実験手法

X-RAY DIFFRACTION (1.65 Å)