7e9a
From Proteopedia
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==Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S))== | ==Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S))== | ||
| - | <StructureSection load='7e9a' size='340' side='right'caption='[[7e9a]]' scene=''> | + | <StructureSection load='7e9a' size='340' side='right'caption='[[7e9a]], [[Resolution|resolution]] 2.25Å' 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=7E9A OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7E9A FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[7e9a]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/"bacillus_pneumoniae"_(schroeter_1886)_flugge_1886 "bacillus pneumoniae" (schroeter 1886) flugge 1886]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7E9A OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7E9A FirstGlance]. <br> |
| - | </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=7e9a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7e9a OCA], [https://pdbe.org/7e9a PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7e9a RCSB], [https://www.ebi.ac.uk/pdbsum/7e9a PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7e9a 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=ACY:ACETIC+ACID'>ACY</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=J00:2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic+acid'>J00</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr> |
| + | <tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">blaKPC2 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=573 "Bacillus pneumoniae" (Schroeter 1886) Flugge 1886])</td></tr> | ||
| + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Beta-lactamase Beta-lactamase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.2.6 3.5.2.6] </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=7e9a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7e9a OCA], [https://pdbe.org/7e9a PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7e9a RCSB], [https://www.ebi.ac.uk/pdbsum/7e9a PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7e9a ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Chiral 3-substituted benzoxaboroles were designed as carbapenemase inhibitors and efficiently synthesised via asymmetric Morita-Baylis-Hillman reaction. Some of the benzoxaboroles were potent inhibitors of clinically relevant carbapenemases and restored the activity of meropenem in bacteria harbouring these enzymes. Crystallographic analyses validate the proposed mechanism of binding to carbapenemases, i.e. in a manner relating to their antibiotic substrates. The results illustrate how combining a structure-based design approach with asymmetric catalysis can efficiently lead to potent beta-lactamase inhibitors and provide a starting point to develop drugs combatting carbapenemases. | ||
| + | |||
| + | Design and enantioselective synthesis of 3-(alpha-acrylic acid) benzoxaboroles to combat carbapenemase resistance.,Xiao YC, Chen XP, Deng J, Yan YH, Zhu KR, Li G, Yu JL, Brem J, Chen F, Schofield CJ, Li GB Chem Commun (Camb). 2021 Aug 11;57(62):7709-7712. doi: 10.1039/d1cc03026d. Epub, 2021 Jul 14. PMID:34259249<ref>PMID:34259249</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 7e9a" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
| + | [[Category: Beta-lactamase]] | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
| - | [[Category: Li G | + | [[Category: Li, G B]] |
| - | [[Category: Yan Y | + | [[Category: Yan, Y H]] |
| + | [[Category: Carbapenemase]] | ||
| + | [[Category: Hydrolase]] | ||
| + | [[Category: Kpc-2]] | ||
| + | [[Category: Serine-beta-lactamase kpc-2]] | ||
Revision as of 06:16, 11 August 2021
Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S))
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