4g44

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[[Image:4g44.png|left|200px]]
 
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{{STRUCTURE_4g44| PDB=4g44 | SCENE= }}
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==Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline==
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<StructureSection load='4g44' size='340' side='right'caption='[[4g44]], [[Resolution|resolution]] 1.24&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4g44]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4G44 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4G44 FirstGlance]. <br>
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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]] 1.24&#8491;</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=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=TZM:3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)ANILINE'>TZM</scene></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=4g44 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4g44 OCA], [https://pdbe.org/4g44 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4g44 RCSB], [https://www.ebi.ac.uk/pdbsum/4g44 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4g44 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/CP121_MYCTU CP121_MYCTU]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Pieces of the puzzle: The first fragment-based approach was used to target cytochrome P450 enzymes (CYPs) for drug development. The experiments provide new insights into the binding site of the essential Mycobacterium tuberculosis CYP121 enzyme, and resulted in a promising novel lead compound based on fragment merging.
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===Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline===
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Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121.,Hudson SA, McLean KJ, Surade S, Yang YQ, Leys D, Ciulli A, Munro AW, Abell C Angew Chem Int Ed Engl. 2012 Aug 13. doi: 10.1002/anie.201202544. PMID:22890978<ref>PMID:22890978</ref>
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{{ABSTRACT_PUBMED_22890978}}
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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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<div class="pdbe-citations 4g44" style="background-color:#fffaf0;"></div>
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==About this Structure==
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==See Also==
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[[4g44]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4G44 OCA].
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*[[Cytochrome P450 3D structures|Cytochrome P450 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Large Structures]]
[[Category: Mycobacterium tuberculosis]]
[[Category: Mycobacterium tuberculosis]]
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[[Category: Abell, C.]]
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[[Category: Abell C]]
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[[Category: Ciulli, A.]]
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[[Category: Ciulli A]]
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[[Category: Hudson, S A.]]
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[[Category: Hudson SA]]
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[[Category: Leys, D.]]
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[[Category: Leys D]]
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[[Category: McLean, K J.]]
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[[Category: McLean KJ]]
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[[Category: Munro, A W.]]
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[[Category: Munro AW]]
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[[Category: Surade, S.]]
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[[Category: Surade S]]
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[[Category: Yang, Y Q.]]
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[[Category: Yang Y-Q]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: P450]]
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Current revision

Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline

PDB ID 4g44

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