7c34: Difference between revisions
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==Crystal structure of Serratia marcescens Chitinase B complexed with Berberine== | ==Crystal structure of Serratia marcescens Chitinase B complexed with Berberine== | ||
<StructureSection load='7c34' size='340' side='right'caption='[[7c34]]' scene=''> | <StructureSection load='7c34' size='340' side='right'caption='[[7c34]], [[Resolution|resolution]] 1.94Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7C34 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=7C34 FirstGlance]. <br> | <table><tr><td colspan='2'>[[7c34]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_marcescens"_(bizio_1823)_trevisan_in_de_toni_and_trevisan_1889 "bacillus marcescens" (bizio 1823) trevisan in de toni and trevisan 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7C34 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=7C34 FirstGlance]. <br> | ||
</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=7c34 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7c34 OCA], [http://pdbe.org/7c34 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=7c34 RCSB], [http://www.ebi.ac.uk/pdbsum/7c34 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=7c34 ProSAT]</span></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BER:BERBERINE'>BER</scene></td></tr> | ||
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">chiB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=615 "Bacillus marcescens" (Bizio 1823) Trevisan in de Toni and Trevisan 1889])</td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=7c34 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7c34 OCA], [http://pdbe.org/7c34 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=7c34 RCSB], [http://www.ebi.ac.uk/pdbsum/7c34 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=7c34 ProSAT]</span></td></tr> | |||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Glycoside hydrolase family 18 (GH18) chitinases play an important role in various organisms ranging from bacteria to mammals. Chitinase inhibitors have potential applications as pesticides, fungicides, and anti-asthmatics. Berberine, a plant-derived isoquinoline alkaloid, was previously reported to inhibit against various GH18 chitinases with only moderate K i values ranging between 20 and 70 muM. In this report, we present for the first time the berberine-complexed crystal structure of SmChiB, a model GH18 chitinase from the bacterium Serratia marcescens. Based on the berberine-binding mode, a hydrophobic cavity-based optimisation strategy was developed to increase their inhibitory activity. A series of berberine derivatives were designed and synthesised, and their inhibitory activities against GH18 chitinases were evaluated. The compound 4c showed 80-fold-elevated inhibitory activity against SmChiB and the human chitinase hAMCase with K i values at the sub-micromolar level. The mechanism of improved inhibitory activities was proposed. This work provides a new strategy for developing novel chitinase inhibitors. | |||
Crystal structure-guided design of berberine-based novel chitinase inhibitors.,Chen L, Zhu L, Chen J, Chen W, Qian X, Yang Q J Enzyme Inhib Med Chem. 2020 Dec;35(1):1937-1943. doi:, 10.1080/14756366.2020.1837123. PMID:33167737<ref>PMID:33167737</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
<div class="pdbe-citations 7c34" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[Chitinase 3D structures|Chitinase 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: Chen J]] | [[Category: Chen, J]] | ||
[[Category: Chen L]] | [[Category: Chen, L]] | ||
[[Category: Yang Q]] | [[Category: Yang, Q]] | ||
[[Category: Berberine]] | |||
[[Category: Chitinase b]] | |||
[[Category: Hydrolase]] | |||
[[Category: Serratia marcescen]] | |||
