5l97: Difference between revisions
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<StructureSection load='5l97' size='340' side='right'caption='[[5l97]], [[Resolution|resolution]] 2.05Å' scene=''> | <StructureSection load='5l97' size='340' side='right'caption='[[5l97]], [[Resolution|resolution]] 2.05Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[5l97]] is a 1 chain structure with sequence from [ | <table><tr><td colspan='2'>[[5l97]] 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=5L97 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5L97 FirstGlance]. <br> | ||
</td></tr><tr id=' | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.05Å</td></tr> | ||
<tr id=' | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=6RW:2-METHYL-~{N}-[(2~{S})-2-METHYLSULFONYLCYCLOPENTYL]PYRIDIN-3-AMINE'>6RW</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=5l97 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5l97 OCA], [https://pdbe.org/5l97 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5l97 RCSB], [https://www.ebi.ac.uk/pdbsum/5l97 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5l97 ProSAT]</span></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | |||
</table> | </table> | ||
== Function == | == Function == | ||
[ | [https://www.uniprot.org/uniprot/BAZ2B_HUMAN BAZ2B_HUMAN] May play a role in transcriptional regulation interacting with ISWI. | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
== Publication Abstract from PubMed == | == Publication Abstract from PubMed == | ||
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__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: | [[Category: Homo sapiens]] | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: Caflisch | [[Category: Caflisch A]] | ||
[[Category: Lolli | [[Category: Lolli G]] | ||
[[Category: Marchand | [[Category: Marchand J-R]] | ||
Latest revision as of 19:11, 4 October 2023
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 3Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 3
Structural highlights
FunctionBAZ2B_HUMAN May play a role in transcriptional regulation interacting with ISWI. Publication Abstract from PubMedThe 3-amino-2-methylpyridine derivative 1 was identified as ligand of the BAZ2B bromodomain by automatic docking of nearly 500 compounds, selected on the basis of previous fragment hits. Hit expansion by two in silico approaches, pharmacophore search followed by docking, and substructure search resulted in five additional ligands. The predicted binding mode of the six 3-amino-2-methylpyridine derivatives was validated by protein crystallography. A small displacement of residues 1894-1899 of the ZA loop is observed for two of the six ligands. In all structures, the pyridine head is involved in a water-mediated hydrogen bond with the side chain of the conserved Tyr1901 while the 3-amino linker acts as hydrogen bond donor for the backbone carbonyl of Pro1888. Heterogeneous orientations are observed for the tail groups (i.e., the 3-amino substituents). The sulfonyl group in the tail of compounds 1 and 2 is involved in a hydrogen bond with the backbone amide of Asn1894. Derivatives of 3-amino-2-methylpyridine as BAZ2B Bromodomain Ligands: in silico Discovery and in crystallo Validation.,Marchand JR, Lolli G, Caflisch A J Med Chem. 2016 Oct 12. PMID:27731638[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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