View source for 21dt


==X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with BD566-HTL substrate==
<StructureSection load='21dt' size='340' side='right'caption='[[21dt]], [[Resolution|resolution]] 1.48&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[21dt]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia Escherichia]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=21DT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=21DT 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]] 1.48&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1EQX:2-[3,6-bis[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1~{H}-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic+acid'>A1EQX</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GLC:ALPHA-D-GLUCOSE'>GLC</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=21dt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=21dt OCA], [https://pdbe.org/21dt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=21dt RCSB], [https://www.ebi.ac.uk/pdbsum/21dt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=21dt ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Self-labeling protein tags (SLPs) enable protein-specific conjugation of synthetic fluorophores for versatile bioimaging, yet their rational engineering has largely relied on static structural models. Here, we reveal that crystal structures of SLP-dye complexes generally bear packing artifacts due to strong pi-pi interactions of dyes, frequently failing to profile the chromophore microenvironment. By integrating molecular dynamics (MD) with crystallography, we elucidate distinct dynamic behaviors of fluorophores across major SLPs: quasi-free diffusion in SNAP-tag, balanced hydrophobic-polar interactions in TMP-tag, and discrete, state-selective anchoring in HaloTag and Rho-tag. Comparisons with the newly developed SNAP-tag2 demonstrate that functional evolution reshapes conformational landscapes rather than merely strengthening binding. We further validate simulation-derived predictions through MD-guided lattice selection. Together, this work establishes a comparative, dynamic framework for understanding SLP-dye interactions beyond crystallography, while providing a conceptual basis for further engineering chemigenetic tools for advanced imaging and sensing.

Dynamic conformations of fluorophores on self-labeling protein tags.,Zhang K, Zhang J, Chen N, Chen Z Biophys J. 2026 Jun 26:S0006-3495(26)00459-5. doi: 10.1016/j.bpj.2026.06.033. PMID:42363595<ref>PMID:42363595</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 21dt" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Escherichia]]
[[Category: Large Structures]]
[[Category: Chen Z]]
[[Category: Zhang K]]