7c34
From Proteopedia
(Difference between revisions)
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<StructureSection load='7c34' size='340' side='right'caption='[[7c34]], [[Resolution|resolution]] 1.94Å' scene=''> | <StructureSection load='7c34' size='340' side='right'caption='[[7c34]], [[Resolution|resolution]] 1.94Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'> | + | <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 [https://proteopedia.org/fgij/fg.htm?mol=7C34 FirstGlance]. <br> |
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.938Å</td></tr> | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.938Å</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='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='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=7c34 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7c34 OCA], [https://pdbe.org/7c34 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7c34 RCSB], [https://www.ebi.ac.uk/pdbsum/7c34 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7c34 ProSAT]</span></td></tr> | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=7c34 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7c34 OCA], [https://pdbe.org/7c34 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7c34 RCSB], [https://www.ebi.ac.uk/pdbsum/7c34 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7c34 ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| - | == Function == | ||
| - | [https://www.uniprot.org/uniprot/CHIB_SERMA CHIB_SERMA] | ||
| - | <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== | ==See Also== | ||
*[[Chitinase 3D structures|Chitinase 3D structures]] | *[[Chitinase 3D structures|Chitinase 3D structures]] | ||
| - | == References == | ||
| - | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
| - | [[Category: Serratia marcescens]] | ||
[[Category: Chen J]] | [[Category: Chen J]] | ||
[[Category: Chen L]] | [[Category: Chen L]] | ||
[[Category: Yang Q]] | [[Category: Yang Q]] | ||
Current revision
Crystal structure of Serratia marcescens Chitinase B complexed with Berberine
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Categories: Large Structures | Chen J | Chen L | Yang Q
