5d6q: Difference between revisions

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-'''Unreleased structure'''
+==Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand==
+<StructureSection load='5d6q' size='340' side='right' caption='[[5d6q]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[5d6q]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5D6Q OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5D6Q FirstGlance]. <br>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=57V:1-ETHYL-3-{4-[(E)-2-(PYRIDIN-3-YL)ETHENYL]-5-(1H-PYRROL-2-YL)-1,3-THIAZOL-2-YL}UREA'>57V</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=MPD:(4S)-2-METHYL-2,4-PENTANEDIOL'>MPD</scene></td></tr>
+<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5cph|5cph]], [[5ctu|5ctu]], [[5ctw|5ctw]], [[5ctx|5ctx]], [[5cty|5cty]], [[5d6p|5d6p]]</td></tr>
+<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/DNA_topoisomerase_(ATP-hydrolyzing) DNA topoisomerase (ATP-hydrolyzing)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.99.1.3 5.99.1.3] </span></td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5d6q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5d6q OCA], [http://pdbe.org/5d6q PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5d6q RCSB], [http://www.ebi.ac.uk/pdbsum/5d6q PDBsum]</span></td></tr>
+</table>
+== Function ==
+[[http://www.uniprot.org/uniprot/GYRB_STAAU GYRB_STAAU]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.[HAMAP-Rule:MF_01898]
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+The emergence and spread of multidrug resistant bacteria are widely believed to endanger human health. New drug targets and lead compounds exempt from cross-resistance with existing drugs are urgently needed. We report on the discovery of azaindole ureas as a novel class of bacterial gyrase B inhibitors and detail the story of their evolution from a de novo design hit based on structure-based drug design. These inhibitors show potent minimum inhibitory concentrations against fluoroquinolone resistant MRSA and other Gram-positive bacteria.
-The entry 5d6q is ON HOLD
+Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.,Zhang J, Yang Q, Cross JB, Romero JA, Poutsiaka KM, Epie F, Bevan D, Wang B, Zhang Y, Chavan A, Zhang X, Moy T, Daniel A, Nguyen K, Chamberlain B, Carter N, Shotwell J, Silverman J, Metcalf CA 3rd, Ryan D, Lippa B, Dolle RE J Med Chem. 2015 Nov 12;58(21):8503-12. doi: 10.1021/acs.jmedchem.5b00961. Epub, 2015 Oct 22. PMID:26460684<ref>PMID:26460684</ref>
-Authors: Zhang, J., Yang, Q., Cross, J.B., Romero, J.A.C., Ryan, M.D., Lippa, B., Dolle, R.E., Andersen, O.A., Barker, J., Cheng, R.K, Kahmann, J., Felicetti, B., Wood, M., Scheich, C.
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-Description: Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
+<div class="pdbe-citations 5d6q" style="background-color:#fffaf0;"></div>
-[[Category: Unreleased Structures]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Andersen, O A]]
+[[Category: Barker, J]]
+[[Category: Cheng, R K]]
+[[Category: Cross, J B]]
+[[Category: Dolle, R E]]
 [[Category: Felicetti, B]]
-[[Category: Andersen, O.A]]
+[[Category: Kahmann, J]]
-[[Category: Romero, J.A.C]]
+[[Category: Lippa, B]]
-[[Category: Cross, J.B]]
+[[Category: Romero, J A.C]]
+[[Category: Ryan, M D]]
+[[Category: Scheich, C]]
 [[Category: Wood, M]]
+[[Category: Yang, Q]]
 [[Category: Zhang, J]]
-[[Category: Yang, Q]]
+[[Category: Dna gyrase]]
-[[Category: Scheich, C]]
+[[Category: Gyrb]]
-[[Category: Dolle, R.E]]
+[[Category: Isomerase-isomerase inhibitor complex]]
-[[Category: Barker, J]]
+[[Category: Ligand]]
-[[Category: Lippa, B]]
+[[Category: Structure-based design]]
-[[Category: Cheng, R.K, Kahmann, J]]
-[[Category: Ryan, M.D]]