5uap
From Proteopedia
(Difference between revisions)
(New page: '''Unreleased structure''' The entry 5uap is ON HOLD Authors: Shah, M.B., Halpert, J.R. Description: Crystal Structure of CYP2B6 (Y226H/K262R) in complex with Bornyl Bromide [[Category...) |
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| - | '''Unreleased structure''' | ||
| - | + | ==Crystal Structure of CYP2B6 (Y226H/K262R) in complex with Bornyl Bromide== | |
| + | <StructureSection load='5uap' size='340' side='right'caption='[[5uap]], [[Resolution|resolution]] 2.03Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5uap]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5UAP OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5UAP 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]] 2.03Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=82S:(1R,2R,4R)-2-BROMO-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTANE'>82S</scene>, <scene name='pdbligand=CM5:5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE'>CM5</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</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=5uap FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5uap OCA], [https://pdbe.org/5uap PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5uap RCSB], [https://www.ebi.ac.uk/pdbsum/5uap PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5uap ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/CP2B6_HUMAN CP2B6_HUMAN] Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.<ref>PMID:11695850</ref> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Numerous cytochrome P450 (CYP) 2B6 substrates including drugs and environmental chemicals are halogenated. To assess the role of halogen-pi bonds in substrate selectivity and orientation in the active site, structures of four CYP2B6 monoterpenoid complexes were solved by X-ray crystallography. Bornyl bromide exhibited dual orientations in the active site with the predominant orientation revealing a bromine-pi bond with the Phe108 side chain. Bornane demonstrated two orientations with equal occupancy; in both, the C2 atom that bears the bromine in bornyl bromide was displaced by more than 2.5 A compared with the latter complex. The bromine in myrtenyl bromide pi-bonded with Phe297 in CYP2B6, whereas the two major orientations in the active site mutant I114V exhibited bromine-pi interactions with two additional residues, Phe108 and Phe115. Analysis of existing structures suggests that halogen-pi interactions may be unique to the CYP2B enzymes within CYP family 2 but are also important for CYP3A enzymes. | ||
| - | + | Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.,Shah MB, Liu J, Zhang Q, Stout CD, Halpert JR ACS Chem Biol. 2017 Apr 6. doi: 10.1021/acschembio.7b00056. PMID:28368100<ref>PMID:28368100</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: | + | <div class="pdbe-citations 5uap" style="background-color:#fffaf0;"></div> |
| - | [[Category: Halpert | + | |
| + | ==See Also== | ||
| + | *[[Cytochrome P450 3D structures|Cytochrome P450 3D structures]] | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Homo sapiens]] | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Halpert JR]] | ||
| + | [[Category: Shah MB]] | ||
Current revision
Crystal Structure of CYP2B6 (Y226H/K262R) in complex with Bornyl Bromide
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