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4ktk
From Proteopedia
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| - | + | ==Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4-(3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl)benzene-1,3-diol== | |
| - | + | <StructureSection load='4ktk' size='340' side='right' caption='[[4ktk]], [[Resolution|resolution]] 1.40Å' scene=''> | |
| - | + | == Structural highlights == | |
| + | <table><tr><td colspan='2'>[[4ktk]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Pseudallescheria_fusoidea Pseudallescheria fusoidea]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KTK OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4KTK FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=KTK:4-[3-AMINO-4-(4-HYDROXYPHENYL)-1H-PYRAZOL-5-YL]BENZENE-1,3-DIOL'>KTK</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]], [[4ktl|4ktl]]</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=70118 Pseudallescheria fusoidea])</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=4ktk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ktk OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4ktk RCSB], [http://www.ebi.ac.uk/pdbsum/4ktk PDBsum]</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®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
==See Also== | ==See Also== | ||
*[[Cytochrome P450|Cytochrome P450]] | *[[Cytochrome P450|Cytochrome P450]] | ||
| - | + | == References == | |
| - | == | + | <references/> |
| - | + | __TOC__ | |
| + | </StructureSection> | ||
[[Category: Pseudallescheria fusoidea]] | [[Category: Pseudallescheria fusoidea]] | ||
| - | [[Category: Hudson, S A | + | [[Category: Hudson, S A]] |
[[Category: Assumed cytosol]] | [[Category: Assumed cytosol]] | ||
[[Category: C-c bond formation]] | [[Category: C-c bond formation]] | ||
Revision as of 13:23, 4 January 2015
Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4-(3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl)benzene-1,3-diol
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