5n0f | pdb_00005n0f

The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManSIFG

spinqualitylabelsall models 5n0f, resolution 1.69Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5n0f is a 2 chain structure with sequence from Niallia circulans. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.69Å Ligands: 7K2 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q9Z4P9_NIACI Publication Abstract from PubMed The non-hydrolyzable S-linked azasugars, 1,6-alpha-mannosylthio- and 1,6-alpha-mannobiosylthioisofagomine, were synthesized and shown to bind with high affinity to a family 76 endo-1,6-alpha-mannanase from Bacillus circulans. X-ray crystallography showed an atypical interaction of the isofagomine nitrogen with the catalytic acid/base. Molecular dynamics simulations reveal that the atypical binding results from sulfur perturbing the most stable form away from the nucleophile interaction preferred for the O-linked congener. An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor.,Belz T, Jin Y, Coines J, Rovira C, Davies GJ, Williams SJ Chem Commun (Camb). 2017 Aug 25;53(66):9238-9241. doi: 10.1039/c7cc04977c. Epub, 2017 Aug 2. PMID:28766587 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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