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7awx

From Proteopedia

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'''Unreleased structure'''
 
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The entry 7awx is ON HOLD until Paper Publication
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==Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55==
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<StructureSection load='7awx' size='340' side='right'caption='[[7awx]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[7awx]] is a 2 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=7AWX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7AWX FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.2&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=S5W:Macrocyclic+SAFit+analogue+55'>S5W</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=7awx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7awx OCA], [https://pdbe.org/7awx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7awx RCSB], [https://www.ebi.ac.uk/pdbsum/7awx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7awx ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/FKBP5_HUMAN FKBP5_HUMAN] Interacts with functionally mature heterooligomeric progesterone receptor complexes along with HSP90 and TEBP.
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The FK506-binding protein 51 (FKBP51) emerged as a key player in several diseases like stress-related disorders, chronic pain, and obesity. Linear analogues of FK506 called SAFit were shown to be highly selective for FKBP51 over its closest homologue FKBP52, allowing the proof-of-concept studies in animal models. Here, we designed and synthesized the first macrocyclic FKBP51-selective ligands to stabilize the active conformation. All macrocycles retained full FKBP51 affinity and selectivity over FKBP52 and the incorporation of polar functionalities further enhanced affinity. Six high-resolution crystal structures of macrocyclic inhibitors in complex with FKBP51 confirmed the desired selectivity-enabling binding mode. Our results show that macrocyclization is a viable strategy to target the shallow FKBP51 binding site selectively.
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Authors: Bauder, M., Meyners, C., Purder, P., Merz, S., Voll, A., Heymann, T., Hausch, F.
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Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.,Bauder M, Meyners C, Purder PL, Merz S, Sugiarto WO, Voll AM, Heymann T, Hausch F J Med Chem. 2021 Mar 5. doi: 10.1021/acs.jmedchem.0c02195. PMID:33666419<ref>PMID:33666419</ref>
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Description: Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Voll, A]]
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<div class="pdbe-citations 7awx" style="background-color:#fffaf0;"></div>
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[[Category: Heymann, T]]
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[[Category: Meyners, C]]
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==See Also==
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[[Category: Merz, S]]
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*[[FKBP 3D structures|FKBP 3D structures]]
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[[Category: Purder, P]]
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== References ==
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[[Category: Hausch, F]]
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<references/>
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[[Category: Bauder, M]]
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__TOC__
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</StructureSection>
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[[Category: Homo sapiens]]
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[[Category: Large Structures]]
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[[Category: Bauder M]]
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[[Category: Hausch F]]
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[[Category: Heymann T]]
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[[Category: Merz S]]
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[[Category: Meyners C]]
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[[Category: Purder P]]
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[[Category: Voll A]]

Current revision

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55

PDB ID 7awx

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