5mgf: Difference between revisions

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 ==Crystal Structure of BAZ2B bromodomain in complex with 4-propionyl-pyrrole derivative 2==
-<StructureSection load='5mgf' size='340' side='right' caption='[[5mgf]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
+<StructureSection load='5mgf' size='340' side='right'caption='[[5mgf]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[5mgf]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5MGF OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5MGF FirstGlance]. <br>
+<table><tr><td colspan='2'>[[5mgf]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5MGF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5MGF FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=7MW:METHYL+4-PROPANOYL-1~{H}-PYRROLE-2-CARBOXYLATE'>7MW</scene></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]] 1.9&#8491;</td></tr>
-<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5mge|5mge]]</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=7MW:METHYL+4-PROPANOYL-1~{H}-PYRROLE-2-CARBOXYLATE'>7MW</scene></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=5mgf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5mgf OCA], [http://pdbe.org/5mgf PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5mgf RCSB], [http://www.ebi.ac.uk/pdbsum/5mgf PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5mgf 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=5mgf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5mgf OCA], [https://pdbe.org/5mgf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5mgf RCSB], [https://www.ebi.ac.uk/pdbsum/5mgf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5mgf ProSAT]</span></td></tr>
 </table>
 == Function ==
-[[http://www.uniprot.org/uniprot/BAZ2B_HUMAN BAZ2B_HUMAN]] May play a role in transcriptional regulation interacting with ISWI.
+[https://www.uniprot.org/uniprot/BAZ2B_HUMAN BAZ2B_HUMAN] May play a role in transcriptional regulation interacting with ISWI.
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+The bromodomain adjacent to zinc finger domain protein 2A (BAZ2A) is implicated in aggressive prostate cancer. The BAZ2A bromodomain is a challenging target because of the shallow pocket of its natural ligand, the acetylated side chain of lysine. Here, we report the successful screening of a library of nearly 1500 small molecules by high-throughput docking and force field-based binding-energy evaluation. For seven of the 20 molecules selected in silico, evidence of binding to the BAZ2A bromodomain is provided by ligand-observed NMR spectroscopy. Two of these compounds show a favorable ligand efficiency of 0.42 kcal/mol per non-hydrogen atom in a competition-binding assay. The crystal structures of the BAZ2A bromodomain in complex with four fragment hits validate the predicted binding modes. The binding modes of compounds 1 and 3 are compatible with ligand growing for optimization of affinity for BAZ2A and selectivity against the close homologue BAZ2B.
+Discovery of BAZ2A bromodomain ligands.,Spiliotopoulos D, Wamhoff EC, Lolli G, Rademacher C, Caflisch A Eur J Med Chem. 2017 Aug 12;139:564-572. doi: 10.1016/j.ejmech.2017.08.028. PMID:28837921<ref>PMID:28837921</ref>
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
+<div class="pdbe-citations 5mgf" style="background-color:#fffaf0;"></div>
+==See Also==
+*[[Bromodomain adjacent to zinc finger 3D structures|Bromodomain adjacent to zinc finger 3D structures]]
+== References ==
+<references/>
 __TOC__
 </StructureSection>
-[[Category: Caflisch, A]]
+[[Category: Homo sapiens]]
-[[Category: Lolli, G]]
+[[Category: Large Structures]]
-[[Category: Spiliotopoulos, D]]
+[[Category: Caflisch A]]
-[[Category: Four helical bundle]]
+[[Category: Lolli G]]
-[[Category: Transcription]]
+[[Category: Spiliotopoulos D]]