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4ktl

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{{STRUCTURE_4ktl| PDB=4ktl | SCENE= }}
 
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===Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-((4-hydroxyphenyl)amino)-1H-pyrazole-4,5-diyl)diphenol===
 
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{{ABSTRACT_PUBMED_23788280}}
 
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==About this Structure==
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==Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-((4-hydroxyphenyl)amino)-1H-pyrazole-4,5-diyl)diphenol==
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[[4ktl]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_tuberculosis_h37rv Mycobacterium tuberculosis h37rv]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KTL OCA].
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<StructureSection load='4ktl' size='340' side='right' caption='[[4ktl]], [[Resolution|resolution]] 1.95&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4ktl]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Myctu Myctu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KTL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4KTL 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=1CQ:4,4-{3-[(4-HYDROXYPHENYL)AMINO]-1H-PYRAZOLE-4,5-DIYL}DIPHENOL'>1CQ</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4ktf|4ktf]], [[4ktj|4ktj]], [[4ktk|4ktk]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">Rv2276, RVBD_2276 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=83332 MYCTU])</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=4ktl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ktl OCA], [http://pdbe.org/4ktl PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4ktl RCSB], [http://www.ebi.ac.uk/pdbsum/4ktl PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4ktl ProSAT]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Freedom to merge: A combination of crystal structure examination and in silico predictions made it possible to overcome the conformational limitations of fragment merging and escape the internal strain in a series of weakly binding merged fragments that target M. tuberculosis CYP121. The insights attained provide a new perspective and guide for prioritizing synthetic efforts toward fragment merging in future and ongoing fragment-based ligand discovery campaigns.
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==Reference==
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Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121.,Hudson SA, Surade S, Coyne AG, McLean KJ, Leys D, Munro AW, Abell C ChemMedChem. 2013 Jun 20. doi: 10.1002/cmdc.201300219. PMID:23788280<ref>PMID:23788280</ref>
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<ref group="xtra">PMID:023788280</ref><references group="xtra"/><references/>
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[[Category: Mycobacterium tuberculosis h37rv]]
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Hudson, S A.]]
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</div>
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<div class="pdbe-citations 4ktl" style="background-color:#fffaf0;"></div>
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==See Also==
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*[[Cytochrome P450|Cytochrome P450]]
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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: Myctu]]
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[[Category: Hudson, S A]]
[[Category: Assumed cytosol]]
[[Category: Assumed cytosol]]
[[Category: C-c bond formation]]
[[Category: C-c bond formation]]

Current revision

Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-((4-hydroxyphenyl)amino)-1H-pyrazole-4,5-diyl)diphenol

4ktl, resolution 1.95Å

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