8gu1

Crystal Structure of putative amino acid binding periplasmic ABC transporter protein from Candidatus Liberibacter asiaticus in complex with Pimozide

spinqualitylabelsall models 8gu1, resolution 2.65Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 8gu1 is a 2 chain structure with sequence from Candidatus Liberibacter asiaticus str. psy62. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.65Å Ligands: 1II Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function C6XGT2_LIBAP Publication Abstract from PubMed Of the two putative amino acid binding periplasmic receptors of ABC transporter family in Candidatus Liberibacter asiaticus (CLas), cystine binding receptor (CLasTcyA) has been shown to mainly express in phloem of citrus plant and is a target for inhibitor development. The crystal structure of CLasTcyA in complex with substrates has been reported earlier. The present work reports the identification and evaluation of potential candidates for their inhibitory potential against CLasTcyA. Among many compounds, selected through virtual screening, and MD simulation, pimozide, clidinium, sulfasalazine and folic acid showed significantly higher affinities and stability in complex with CLasTcyA. The SPR studies with CLasTcyA revealed significantly higher binding affinities for pimozide and clidinium (Kd, 2.73 nM and 70 nM, respectively) as compared to cystine (Kd, 1.26 microM). The higher binding affinities could be attributed to significantly increased number of interactions in the binding pocket as evident from the crystal structures of CLasTcyA in complex with pimozide and clidinium as compared to cystine. The CLasTcyA possess relatively large binding pocket where bulkier inhibitors fit quite well. In planta studies, carried out to assess the effect of inhibitors on HLB infected Mosambi plants, showed significant reduction in CLas titre in plants treated with inhibitors as compared to control plants. The results showed that pimozide exhibited higher efficiency as compared to clidinium in reducing CLas titre in treated plants. Our results showed that the inhibitor development against critical proteins like CLasTcyA can be an important strategy in management of HLB. Identification and evaluation of potential inhibitor molecules against TcyA from Candidatus Liberibacter asiaticus.,Lonare S, Sharma M, Dalal V, Gubyad M, Kumar P, Nath Gupta D, Pareek A, Tomar S, Kumar Ghosh D, Kumar P, Kumar Sharma A J Struct Biol. 2023 Sep;215(3):107992. doi: 10.1016/j.jsb.2023.107992. Epub 2023 , Jun 30. PMID:37394197 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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