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==Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(naphthalen-2-ylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid==
==Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(naphthalen-2-ylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid==
<StructureSection load='4mul' size='340' side='right' caption='[[4mul]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
<StructureSection load='4mul' size='340' side='right'caption='[[4mul]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[4mul]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4MUL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4MUL FirstGlance]. <br>
<table><tr><td colspan='2'>[[4mul]] is a 2 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=4MUL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4MUL FirstGlance]. <br>
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=2DW:{5-METHOXY-2-[(NAPHTHALEN-2-YLSULFONYL)CARBAMOYL]-1H-INDOL-1-YL}ACETIC+ACID'>2DW</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=EOH:ETHANOL'>EOH</scene><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]] 1.75&#8491;</td></tr>
<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4muk|4muk]], [[4mui|4mui]], [[4muj|4muj]], [[4mug|4mug]], [[4muh|4muh]], [[4mq6|4mq6]], [[4mue|4mue]], [[4muf|4muf]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=2DW:{5-METHOXY-2-[(NAPHTHALEN-2-YLSULFONYL)CARBAMOYL]-1H-INDOL-1-YL}ACETIC+ACID'>2DW</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=EOH:ETHANOL'>EOH</scene></td></tr>
<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Pantoate--beta-alanine_ligase Pantoate--beta-alanine ligase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=6.3.2.1 6.3.2.1] </span></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=4mul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4mul OCA], [https://pdbe.org/4mul PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4mul RCSB], [https://www.ebi.ac.uk/pdbsum/4mul PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4mul ProSAT]</span></td></tr>
<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4mul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4mul OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4mul RCSB], [http://www.ebi.ac.uk/pdbsum/4mul PDBsum]</span></td></tr>
</table>
<table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Ligand efficiency has proven to be a valuable concept for optimization of leads in the early stages of drug design. Taking this one step further, group efficiency (GE) evaluates the binding efficiency of each appendage of a molecule, further fine-tuning the drug design process. Here, GE analysis is used to systematically improve the potency of inhibitors of Mycobacterium tuberculosis pantothenate synthetase, an important target in tuberculosis therapy. Binding efficiencies were found to be distributed unevenly within a lead molecule derived using a fragment-based approach. Substitution of the less efficient parts of the molecule allowed systematic development of more potent compounds. This method of dissecting and analyzing different groups within a molecule offers a rational and general way of carrying out lead optimization, with potential broad application within drug discovery.
 
Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.,Hung AW, Silvestre HL, Wen S, George GP, Boland J, Blundell TL, Ciulli A, Abell C ChemMedChem. 2016 Jan 5;11(1):38-42. doi: 10.1002/cmdc.201500414. Epub 2015 Oct, 21. PMID:26486566<ref>PMID:26486566</ref>
 
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 4mul" style="background-color:#fffaf0;"></div>
 
==See Also==
*[[Pantothenate synthetase|Pantothenate synthetase]]
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Pantoate--beta-alanine ligase]]
[[Category: Large Structures]]
[[Category: Blundell, T L.]]
[[Category: Mycobacterium tuberculosis]]
[[Category: Silvestre, H L.]]
[[Category: Blundell TL]]
[[Category: Atp binding]]
[[Category: Silvestre HL]]
[[Category: Ligase-ligase inhibitor complex]]
[[Category: Pantoate-ligase]]

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