3zj6

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==Crystal of Raucaffricine Glucosidase in complex with inhibitor==
==Crystal of Raucaffricine Glucosidase in complex with inhibitor==
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<StructureSection load='3zj6' size='340' side='right' caption='[[3zj6]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
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<StructureSection load='3zj6' size='340' side='right'caption='[[3zj6]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3zj6]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Devilpepper Devilpepper]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3ZJ6 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3ZJ6 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3zj6]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Rauvolfia_serpentina Rauvolfia serpentina]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3ZJ6 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3ZJ6 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=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=VM2:(1R,2S,3S,4R,5R)-4-(CYCLOHEXYLMETHYLAMINO)-5-(HYDROXYMETHYL)CYCLOPENTANE-1,2,3-TRIOL'>VM2</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]] 2.4&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3zj7|3zj7]], [[3zj8|3zj8]]</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=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=VM2:(1R,2S,3S,4R,5R)-4-(CYCLOHEXYLMETHYLAMINO)-5-(HYDROXYMETHYL)CYCLOPENTANE-1,2,3-TRIOL'>VM2</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Raucaffricine_beta-glucosidase Raucaffricine beta-glucosidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.2.1.125 3.2.1.125] </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=3zj6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3zj6 OCA], [https://pdbe.org/3zj6 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3zj6 RCSB], [https://www.ebi.ac.uk/pdbsum/3zj6 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3zj6 ProSAT]</span></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=3zj6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3zj6 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3zj6 RCSB], [http://www.ebi.ac.uk/pdbsum/3zj6 PDBsum]</span></td></tr>
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</table>
</table>
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== Function ==
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[https://www.uniprot.org/uniprot/RG1_RAUSE RG1_RAUSE] Glucosidase specifically involved in alkaloid biosynthesis leading to the accumulation of several alkaloids, including ajmaline, an important plant-derived pharmaceutical used in the treatment of heart disorders.<ref>PMID:10975500</ref>
<div style="background-color:#fffaf0;">
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
== Publication Abstract from PubMed ==
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Two similar enzymes with different biosynthetic function in one species have evolved to catalyze two distinct reactions. X-ray structures of both enzymes help reveal their most important differences. The Rauvolfia alkaloid biosynthetic network harbors two O-glucosidases: raucaffricine glucosidase (RG), which hydrolyses raucaffricine to an intermediate downstream in the ajmaline pathway, and strictosidine glucosidase (SG), which operates upstream. RG converts strictosidine, the substrate of SG, but SG does not accept raucaffricine. Now elucidation of crystal structures of RG, inactive RG-E186Q mutant, and its complexes with ligands dihydro-raucaffricine and secologanin reveals that it is the "wider gate" of RG that allows strictosidine to enter the catalytic site, whereas the "slot-like" entrance of SG prohibits access by raucaffricine. Trp392 in RG and Trp388 in SG control the gate shape and acceptance of substrates. Ser390 directs the conformation of Trp392. 3D structures, supported by site-directed mutations and kinetic data of RG and SG, provide a structural and catalytic explanation of substrate specificity and deeper insights into O-glucosidase chemistry.
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Abstract Insight into the structure and inhibition mechanism of O-beta-d-glucosidases by deoxa-pyranosylamine type inhibitors is provided by X-ray analysis of complexes between raucaffricine and strictosidine glucosidases and N-(cyclohexylmethyl)-, N-(cyclohexyl)- and N-(bromobenzyl)-beta-d-gluco-1,5-deoxa-pyranosylamine. All inhibitors anchored exclusively in the catalytic active site by competition with appropriate enzyme substrates. Thus facilitated prospective elucidation of the binding networks with residues located at &lt;3.9 A distance will enable the development of potent inhibitors suitable for the production of valuable alkaloid glucosides, raucaffricine and strictosidine, by means of synthesis in Rauvolfia serpentina cell suspension cultures.
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Structures of Alkaloid Biosynthetic Glucosidases Decode Substrate Specificity.,Xia L, Ruppert M, Wang M, Panjikar S, Lin H, Rajendran C, Barleben L, Stockigt J ACS Chem Biol. 2011 Oct 28. PMID:22004291<ref>PMID:22004291</ref>
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Ligand structures of synthetic deoxa-pyranosylamines with raucaffricine and strictosidine glucosidases provide structural insights into their binding and inhibitory behaviours.,Xia L, Lin H, Staniek A, Panjikar S, Ruppert M, Hilgers P, Williardt J, Rajendran C, Wang M, Warzecha H, Jager V, Stockigt J J Enzyme Inhib Med Chem. 2014 Aug 20:1-7. PMID:25140865<ref>PMID:25140865</ref>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
</div>
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<div class="pdbe-citations 3zj6" style="background-color:#fffaf0;"></div>
==See Also==
==See Also==
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*[[Beta-glucosidase|Beta-glucosidase]]
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*[[Beta-glucosidase 3D structures|Beta-glucosidase 3D structures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Devilpepper]]
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[[Category: Large Structures]]
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[[Category: Raucaffricine beta-glucosidase]]
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[[Category: Rauvolfia serpentina]]
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[[Category: Castiglia, A]]
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[[Category: Castiglia A]]
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[[Category: Jaeger, V]]
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[[Category: Jaeger V]]
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[[Category: Lin, H]]
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[[Category: Lin H]]
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[[Category: Panjikar, S]]
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[[Category: Panjikar S]]
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[[Category: Rajendran, C]]
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[[Category: Rajendran C]]
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[[Category: Ruppert, M]]
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[[Category: Ruppert M]]
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[[Category: Schuebel, H]]
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[[Category: Schuebel H]]
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[[Category: Stoeckigt, J]]
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[[Category: Stoeckigt J]]
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[[Category: Wang, M]]
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[[Category: Wang M]]
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[[Category: Warzecha, H]]
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[[Category: Warzecha H]]
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[[Category: Xia, L]]
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[[Category: Xia L]]
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[[Category: Alkaloid]]
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[[Category: Hydrolase]]
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[[Category: Inhibitor]]
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[[Category: Rg]]
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Current revision

Crystal of Raucaffricine Glucosidase in complex with inhibitor

PDB ID 3zj6

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