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==Computational Design of an Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy==
<StructureSection load='4iww' size='340' side='right'caption='[[4iww]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[4iww]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Saccharolobus_solfataricus Saccharolobus solfataricus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4IWW OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4IWW 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]] 2.3&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BP5:3-(2,2-BIPYRIDIN-5-YL)-L-ALANINE'>BP5</scene>, <scene name='pdbligand=CO:COBALT+(II)+ION'>CO</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=4iww FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4iww OCA], [https://pdbe.org/4iww PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4iww RCSB], [https://www.ebi.ac.uk/pdbsum/4iww PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4iww ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/TRPC_SACS2 TRPC_SACS2] 
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Genetically encoded unnatural amino acids could facilitate the design of proteins and enzymes of novel function, but correctly specifying sites of incorporation, and the identities and orientations of surrounding residues represents a formidable challenge. Computational design methods have been used to identify optimal locations for functional sites in proteins and design the surrounding residues, but have not incorporated unnatural amino acids in this process. We extended the Rosetta design methodology to design metalloproteins in which the amino acid (2,2'-bipyridin-5yl)alanine (Bpy-Ala) is a primary ligand of a bound metal ion. Following initial results that indicated the im-portance of buttressing the Bpy-Ala amino acid, we designed a buried metal binding site with octahedral coordination geometry consisting of Bpy-Ala, two protein based metal ligands, and two metal bound water molecules. Experimental characterization revealed a Bpy-Ala mediated metalloprotein with the ability to bind divalent cations including Co2+, Zn2+, Fe2+, and Ni2+, with a Kd for Zn2+ of ~40 pM. X-ray crystallograph-ic analysis of the designed protein shows only slight deviation from the computationally designed model.

Computational Design of an Unnatural Amino Acid Dependent Metalloprotein with Atomic Level Accuracy.,Mills JH, Khare SD, Bolduc JM, Forouhar F, Mulligan VK, Lew S, Seetharaman J, Tong L, Stoddard BL, Baker D J Am Chem Soc. 2013 Aug 7. PMID:23924187<ref>PMID:23924187</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 4iww" style="background-color:#fffaf0;"></div>

==See Also==
*[[IGPS 3D structures|IGPS 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Large Structures]]
[[Category: Saccharolobus solfataricus]]
[[Category: Baker D]]
[[Category: Bolduc J]]
[[Category: Khare S]]
[[Category: Mills J]]
[[Category: Stoddard B]]