View source for 4ktl


==Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-((4-hydroxyphenyl)amino)-1H-pyrazole-4,5-diyl)diphenol==
<StructureSection load='4ktl' size='340' side='right' caption='[[4ktl]], [[Resolution|resolution]] 1.95&Aring;' scene=''>
== Structural highlights ==
<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>
</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>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4ktf|4ktf]], [[4ktj|4ktj]], [[4ktk|4ktk]]</td></tr>
<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>
<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>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
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.

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>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 4ktl" style="background-color:#fffaf0;"></div>

==See Also==
*[[Cytochrome P450|Cytochrome P450]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Myctu]]
[[Category: Hudson, S A]]
[[Category: Assumed cytosol]]
[[Category: C-c bond formation]]
[[Category: Cyy]]
[[Category: Oxidoreductase]]
[[Category: P450]]