8abx: Difference between revisions

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-'''Unreleased structure'''
-The entry 8abx is ON HOLD  until sometime in the future
+==Crystal structure of IDO1 in complex with Apoxidole-1==
+<StructureSection load='8abx' size='340' side='right'caption='[[8abx]], [[Resolution|resolution]] 1.65&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[8abx]] 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=8ABX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8ABX FirstGlance]. <br>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.65&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=N2U:O2-tert-butyl+O3-ethyl+O6-methyl+(2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate'>N2U</scene>, <scene name='pdbligand=N39:O1-tert-butyl+O2-ethyl+O5-methyl+(E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate'>N39</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene>, <scene name='pdbligand=PGE:TRIETHYLENE+GLYCOL'>PGE</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=8abx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8abx OCA], [https://pdbe.org/8abx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8abx RCSB], [https://www.ebi.ac.uk/pdbsum/8abx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8abx ProSAT]</span></td></tr>
+</table>
+== Function ==
+[https://www.uniprot.org/uniprot/I23O1_HUMAN I23O1_HUMAN] Catalyzes the cleavage of the pyrrol ring of tryptophan and incorporates both atoms of a molecule of oxygen.<ref>PMID:17671174</ref>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Natural product (NP)-inspired design principles provide invaluable guidance for bioactive compound discovery. Pseudo-natural products (PNPs) are de novo combinations of NP fragments to target biologically relevant chemical space not covered by NPs. We describe the design and synthesis of apoxidoles, a novel pseudo-NP class, whereby indole- and tetrahydropyridine fragments are linked in monopodal connectivity not found in nature. Apoxidoles are efficiently accessible by an enantioselective [4+2] annulation reaction. Biological evaluation revealed that apoxidoles define a new potent type IV inhibitor chemotype of indoleamine 2,3-dioxygenase 1 (IDO1), a heme-containing enzyme considered a target for the treatment of neurodegeneration, autoimmunity and cancer. Apoxidoles target apo-IDO1, prevent heme binding and induce unique amino acid positioning as revealed by crystal structure analysis. Novel type IV apo-IDO1 inhibitors are in high demand, and apoxidoles may provide new opportunities for chemical biology and medicinal chemistry research.
-Authors: Dotsch, L., Ziegler, S., Waldmann, H., Gasper, R.
+Identification of a Novel Pseudo-Natural Product Type IV IDO1 Inhibitor Chemotype.,Davies C, Dotsch L, Ciulla MG, Hennes E, Yoshida K, Gasper R, Scheel R, Sievers S, Strohmann C, Kumar K, Ziegler S, Waldmann H Angew Chem Int Ed Engl. 2022 Aug 12:e202209374. doi: 10.1002/anie.202209374. PMID:35959923<ref>PMID:35959923</ref>
-Description: Crystal structure of IDO1 in complex with Apoxidole-1
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[Category: Unreleased Structures]]
+</div>
-[[Category: Waldmann, H]]
+<div class="pdbe-citations 8abx" style="background-color:#fffaf0;"></div>
-[[Category: Gasper, R]]
-[[Category: Ziegler, S]]
+==See Also==
-[[Category: Dotsch, L]]
+*[[Dioxygenase 3D structures|Dioxygenase 3D structures]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Homo sapiens]]
+[[Category: Large Structures]]
+[[Category: Dotsch L]]
+[[Category: Gasper R]]
+[[Category: Waldmann H]]
+[[Category: Ziegler S]]