6zzw

Structure of the N terminal domain of Bc2L-C lectin (1-131) in complex with Globo H (H-type 3) and CAS No 912569-62-1

spinqualitylabelsall models 6zzw, resolution 1.90Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 6zzw is a 3 chain structure with sequence from Burkholderia cenocepacia J2315. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.9Å Ligands: FUC, GAL, GLA, NA, NGA, QT5 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function B4EH86_BURCJ Publication Abstract from PubMed Burkholderia cenocepacia is an opportunistic gram-negative bacterium that causes infections in patients suffering from chronic granulomatous diseases and cystic fibrosis. It displays significant morbidity and mortality due to extreme resistance to almost all clinically useful antibiotics. The bacterial lectin BC2L-C expressed in B. cenocepacia is an interesting drug target involved in bacterial adhesion and subsequent deadly infection to the host. We solved the first high resolution crystal structure of the apo form of the lectin N-terminal domain (BC2L-C-nt) and compared it with the ones complexed with carbohydrate ligands. Virtual screening of a small fragment library identified potential hits predicted to bind in the vicinity of the fucose binding site. A series of biophysical techniques and a X-ray crystallographic screening were employed to validate the interaction of the hits with the protein domain. The X-ray structure of BC2L-C-nt complexed with one of the identified active fragments confirmed the ability of the site computationally identified to host drug-like fragments. The fragment affinity could be determined by titration microcalorimetry. These structure-based strategies further provide an opportunity to elaborate the fragments into high affinity anti-adhesive glycomimetics, as therapeutic agents against B. cenocepacia. Prediction and Validation of a Druggable Site on Virulence Factor of Drug Resistant Burkholderia cenocepacia.,Lal K, Bermeo R, Cramer J, Vasile F, Ernst B, Bernardi A, Belvisi L, Varrot A, Imberty A Chemistry. 2021 Mar 26. doi: 10.1002/chem.202100252. PMID:33769626 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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