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6h44

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==Flavin-dependent Tryptophan 6-halogenase Thal in complex with tryptophan==
==Flavin-dependent Tryptophan 6-halogenase Thal in complex with tryptophan==
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<StructureSection load='6h44' size='340' side='right' caption='[[6h44]], [[Resolution|resolution]] 2.55&Aring;' scene=''>
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<StructureSection load='6h44' size='340' side='right'caption='[[6h44]], [[Resolution|resolution]] 2.55&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[6h44]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6H44 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6H44 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[6h44]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Streptomyces_albogriseolus Streptomyces albogriseolus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6H44 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6H44 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene>, <scene name='pdbligand=TRP:TRYPTOPHAN'>TRP</scene></td></tr>
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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]] 2.55&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[6ib5|6ib5]]</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=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene>, <scene name='pdbligand=TRP:TRYPTOPHAN'>TRP</scene></td></tr>
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<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=6h44 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6h44 OCA], [http://pdbe.org/6h44 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6h44 RCSB], [http://www.ebi.ac.uk/pdbsum/6h44 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6h44 ProSAT]</span></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=6h44 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6h44 OCA], [https://pdbe.org/6h44 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6h44 RCSB], [https://www.ebi.ac.uk/pdbsum/6h44 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6h44 ProSAT]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/A1E280_STRAO A1E280_STRAO]
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Flavin-dependent halogenases increasingly attract attention as biocatalysts in organic synthesis, facilitating environmentally friendly halogenation strategies that require only FADH2, oxygen and halide salts. Different flavin-dependent tryptophan halogenases regioselectively chlorinate or brominate tryptophan's indole moiety at C5, C6, or C7. Here, we present the first substrate-bound structure of a tryptophan 6-halogenase, namely Thal, also known as ThdH, from the bacterium Streptomyces albogriseolus at 2.55 A resolution. The structure revealed that the C6 of tryptophan is positioned next to the &epsilon;-amino group of a conserved lysine, confirming the hypothesis that proximity to the catalytic residue determines the site of electrophilic aromatic substitution. Although Thal is more similar in sequence and structure to the tryptophan 7-halogenase RebH than to the tryptophan 5-halogenase PyrH, the indole binding pose in the Thal active site more closely resembled that of PyrH than that of RebH. The difference in indole orientation between Thal and RebH appeared to be largely governed by residues positioning the Trp backbone atoms. The sequences of Thal and RebH lining the substrate binding site differ in only few residues. Therefore, we exchanged five amino acids in the Thal active site with the corresponding counterparts in RebH, generating the quintuple variant Thal-RebH5. Overall conversion of Trp by the Thal-RebH5 variant resembled that of wildtype Thal, but its regioselectivity of chlorination and bromination was almost completely switched from C6 to C7 as in RebH. We conclude that structure-based protein engineering with targeted substitution of a few residues is an efficient approach to tailoring flavin-dependent halogenases.
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Structure-based switch of regioselectivity in the flavin-dependent tryptophan 6-halogenase Thal.,Moritzer AC, Minges H, Prior T, Frese M, Sewald N, Niemann HH J Biol Chem. 2018 Dec 17. pii: RA118.005393. doi: 10.1074/jbc.RA118.005393. PMID:30559288<ref>PMID:30559288</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 6h44" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Minges, H]]
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[[Category: Large Structures]]
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[[Category: Moritzer, A]]
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[[Category: Streptomyces albogriseolus]]
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[[Category: Niemann, H H]]
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[[Category: Minges H]]
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[[Category: Sewald, N]]
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[[Category: Moritzer A]]
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[[Category: Flavoprotein]]
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[[Category: Niemann HH]]
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[[Category: Substrate-bound]]
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[[Category: Sewald N]]
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[[Category: Thdh]]
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[[Category: Tryptophan halogenase]]
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Current revision

Flavin-dependent Tryptophan 6-halogenase Thal in complex with tryptophan

PDB ID 6h44

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