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3tgu

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==Cytochrome bc1 complex from chicken with pfvs-designed moa inhibitor bound==
==Cytochrome bc1 complex from chicken with pfvs-designed moa inhibitor bound==
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<StructureSection load='3tgu' size='340' side='right' caption='[[3tgu]], [[Resolution|resolution]] 2.70&Aring;' scene=''>
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<StructureSection load='3tgu' size='340' side='right'caption='[[3tgu]], [[Resolution|resolution]] 2.70&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3tgu]] is a 20 chain structure with sequence from [http://en.wikipedia.org/wiki/Gallus_gallus Gallus gallus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3TGU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3TGU FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3tgu]] is a 20 chain structure with sequence from [https://en.wikipedia.org/wiki/Gallus_gallus Gallus gallus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3TGU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3TGU 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=BOG:B-OCTYLGLUCOSIDE'>BOG</scene>, <scene name='pdbligand=CDL:CARDIOLIPIN'>CDL</scene>, <scene name='pdbligand=FES:FE2/S2+(INORGANIC)+CLUSTER'>FES</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=HEC:HEME+C'>HEC</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=PEE:1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE'>PEE</scene>, <scene name='pdbligand=UNL:UNKNOWN+LIGAND'>UNL</scene>, <scene name='pdbligand=UQ:COENZYME+Q10,+(2Z,6E,10Z,14E,18E,22E,26Z)-ISOMER'>UQ</scene>, <scene name='pdbligand=WF3:METHYL+(2E)-3-METHOXY-2-[2-({[6-METHYL-3-(TRIFLUOROMETHYL)QUINOXALIN-2-YL]OXY}METHYL)PHENYL]PROP-2-ENOATE'>WF3</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]] 2.7&#8491;</td></tr>
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<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=AME:N-ACETYLMETHIONINE'>AME</scene>, <scene name='pdbligand=FME:N-FORMYLMETHIONINE'>FME</scene>, <scene name='pdbligand=UNK:UNKNOWN'>UNK</scene></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=AME:N-ACETYLMETHIONINE'>AME</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</scene>, <scene name='pdbligand=CDL:CARDIOLIPIN'>CDL</scene>, <scene name='pdbligand=FES:FE2/S2+(INORGANIC)+CLUSTER'>FES</scene>, <scene name='pdbligand=FME:N-FORMYLMETHIONINE'>FME</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=HEC:HEME+C'>HEC</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=PEE:1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE'>PEE</scene>, <scene name='pdbligand=UNL:UNKNOWN+LIGAND'>UNL</scene>, <scene name='pdbligand=UQ:COENZYME+Q10,+(2Z,6E,10Z,14E,18E,22E,26Z)-ISOMER'>UQ</scene>, <scene name='pdbligand=WF3:METHYL+(2E)-3-METHOXY-2-[2-({[6-METHYL-3-(TRIFLUOROMETHYL)QUINOXALIN-2-YL]OXY}METHYL)PHENYL]PROP-2-ENOATE'>WF3</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3l71|3l71]]</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=3tgu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3tgu OCA], [https://pdbe.org/3tgu PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3tgu RCSB], [https://www.ebi.ac.uk/pdbsum/3tgu PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3tgu ProSAT]</span></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/Ubiquinol--cytochrome-c_reductase Ubiquinol--cytochrome-c reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.10.2.2 1.10.2.2] </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=3tgu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3tgu OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3tgu RCSB], [http://www.ebi.ac.uk/pdbsum/3tgu PDBsum]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/D0VX30_CHICK D0VX30_CHICK]] Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain (By similarity).[PIRNR:PIRNR000022] [[http://www.uniprot.org/uniprot/CYB_CHICK CYB_CHICK]] Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis (By similarity). [[http://www.uniprot.org/uniprot/UCRI_CHICK UCRI_CHICK]] Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis (By similarity).
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[https://www.uniprot.org/uniprot/D0VX31_CHICK D0VX31_CHICK]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A critical challenge to the fragment-based drug discovery (FBDD) is its low-throughput nature due to the necessity of biophysical method-based fragment screening. Herein, a method of pharmacophore-linked fragment virtual screening (PFVS) was successfully developed. Its application yielded the first picomolar-range Q(o) site inhibitors of the cytochrome bc(1) complex, an important membrane protein for drug and fungicide discovery. Compared with the original hit compound 4 (K(i) = 881.80 nM, porcine bc(1)), the most potent compound 4f displayed 20 507-fold improved binding affinity (K(i) = 43.00 pM). Compound 4f was proved to be a noncompetitive inhibitor with respect to the substrate cytochrome c, but a competitive inhibitor with respect to the substrate ubiquinol. Additionally, we determined the crystal structure of compound 4e (K(i) = 83.00 pM) bound to the chicken bc(1) at 2.70 A resolution, providing a molecular basis for understanding its ultrapotency. To our knowledge, this study is the first application of the FBDD method in the discovery of picomolar inhibitors of a membrane protein. This work demonstrates that the novel PFVS approach is a high-throughput drug discovery method, independent of biophysical screening techniques.
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Computational Discovery of Picomolar Q(o) Site Inhibitors of Cytochrome bc(1) Complex.,Hao GF, Wang F, Li H, Zhu XL, Yang WC, Huang LS, Wu JW, Berry EA, Yang GF J Am Chem Soc. 2012 Jun 27. PMID:22690928<ref>PMID:22690928</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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==See Also==
==See Also==
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*[[Cytochrome bc1 complex|Cytochrome bc1 complex]]
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*[[Cytochrome bc1 3D structures|Cytochrome bc1 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Gallus gallus]]
[[Category: Gallus gallus]]
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[[Category: Ubiquinol--cytochrome-c reductase]]
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[[Category: Large Structures]]
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[[Category: Berry, E A]]
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[[Category: Berry EA]]
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[[Category: Huang, L S]]
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[[Category: Huang L-S]]
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[[Category: Yang, G F]]
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[[Category: Yang G-F]]
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[[Category: Complex iii]]
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[[Category: Cytochrome b]]
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[[Category: Cytochrome bc1]]
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[[Category: Cytochrome c1]]
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[[Category: Electron transport]]
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[[Category: Heme]]
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[[Category: Heme protein]]
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[[Category: Inner membrane]]
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[[Category: Iron]]
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[[Category: Iron-sulfur]]
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[[Category: Membrane]]
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[[Category: Membrane protein]]
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[[Category: Metal-binding]]
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[[Category: Mitochondrial inner membrane]]
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[[Category: Mitochondrial processing protein]]
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[[Category: Mitochondrion]]
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[[Category: Oxidoreductase]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Redox enzyme]]
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[[Category: Respiratory chain]]
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[[Category: Rieske iron sulfur protein]]
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[[Category: Strobilurins binding]]
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[[Category: Transit peptide]]
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[[Category: Transmembrane]]
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[[Category: Ubiquinone]]
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Current revision

Cytochrome bc1 complex from chicken with pfvs-designed moa inhibitor bound

PDB ID 3tgu

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