View source for 5zrr


==Crystal structure of PET-degrading cutinase Cut190 S176A/S226P/R228S mutant in monoethyl succinate bound state==
<StructureSection load='5zrr' size='340' side='right'caption='[[5zrr]], [[Resolution|resolution]] 1.34&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[5zrr]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Saccharomonospora_viridis Saccharomonospora viridis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5ZRR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5ZRR 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]] 1.34&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9J3:4-ethoxy-4-oxobutanoic+acid'>9J3</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MHO:S-OXYMETHIONINE'>MHO</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=5zrr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5zrr OCA], [https://pdbe.org/5zrr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5zrr RCSB], [https://www.ebi.ac.uk/pdbsum/5zrr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5zrr ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/W0TJ64_9PSEU W0TJ64_9PSEU] 
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
A cutinase-type polyesterase from Saccharomonospora viridis AHK190 (Cut190) has been shown to degrade the inner block of polyethylene terephthalate. A unique feature of Cut190 is that its function and stability are regulated by Ca(2+) binding. Our previous crystal structure analysis of Cut190S226P showed that one Ca(2+) binds to the enzyme, which induces large conformational changes in several loop regions to stabilize an open conformation [Miyakawa, T., et al. (2015) Appl. Microbiol. Biotechnol. 99, 4297]. In this study, to analyze the substrate recognition mechanism of Cut190, we determined the crystal structure of the inactive form of a Cut190 mutant, Cut190*S176A, in complex with calcium ions and/or substrates. We found that three calcium ions bind to Cut190*S176A, which is supported by analysis using native mass spectrometry experiments and 3D Reference Interaction Site Model calculations. The complex structures with the two substrates, monoethyl succinate and monoethyl adipate (engaged and open forms), presumably correspond to the pre- and post-reaction states, as the ester bond is close to the active site and pointing outward from the active site, respectively, for the two complexes. Ca(2+) binding induces the pocket to open, enabling the substrate to access the pocket more easily. Molecular dynamics simulations suggest that a post-reaction state in the engaged form presumably exists between the experimentally observed forms, indicating that the substrate would be cleaved in the engaged form and then requires the enzyme to change to the open form to release the product, a process that Ca(2+) can greatly accelerate.

Structural Dynamics of the PET-Degrading Cutinase-like Enzyme from Saccharomonospora viridis AHK190 in Substrate-Bound States Elucidates the Ca(2+)-Driven Catalytic Cycle.,Numoto N, Kamiya N, Bekker GJ, Yamagami Y, Inaba S, Ishii K, Uchiyama S, Kawai F, Ito N, Oda M Biochemistry. 2018 Sep 11;57(36):5289-5300. doi: 10.1021/acs.biochem.8b00624., Epub 2018 Aug 27. PMID:30110540<ref>PMID:30110540</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 5zrr" style="background-color:#fffaf0;"></div>

==See Also==
*[[Cutinase 3D structures|Cutinase 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Large Structures]]
[[Category: Saccharomonospora viridis]]
[[Category: Bekker GJ]]
[[Category: Inaba S]]
[[Category: Ishii K]]
[[Category: Ito N]]
[[Category: Kamiya N]]
[[Category: Kawai F]]
[[Category: Numoto N]]
[[Category: Oda M]]
[[Category: Uchiyama S]]
[[Category: Yamagami Y]]