1hbj: Difference between revisions

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OCA

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-[[Image:1hbj.png|left|200px]]
-<!--
+==X-ray Crystal structure of complex between Torpedo californica AChE and a reversible inhibitor, 4-Amino-5-fluoro-2-methyl-3-(3-trifluoroacetylbenzylthiomethyl)quinoline==
-The line below this paragraph, containing "STRUCTURE_1hbj", creates the "Structure Box" on the page.
+<StructureSection load='1hbj' size='340' side='right'caption='[[1hbj]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
-You may change the PDB parameter (which sets the PDB file loaded into the applet)
+== Structural highlights ==
-or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
+<table><tr><td colspan='2'>[[1hbj]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Tetronarce_californica Tetronarce californica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1HBJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1HBJ FirstGlance]. <br>
-or leave the SCENE parameter empty for the default display.
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.5&#8491;</td></tr>
--->
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FBQ:1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL'>FBQ</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene></td></tr>
-{{STRUCTURE_1hbj|  PDB=1hbj  |  SCENE=  }}
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1hbj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1hbj OCA], [https://pdbe.org/1hbj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1hbj RCSB], [https://www.ebi.ac.uk/pdbsum/1hbj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1hbj ProSAT]</span></td></tr>
+</table>
+== Function ==
+[https://www.uniprot.org/uniprot/ACES_TETCF ACES_TETCF] Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. May be involved in cell-cell interactions.
+== Evolutionary Conservation ==
+[[Image:Consurf_key_small.gif|200px|right]]
+Check<jmol>
+  <jmolCheckbox>
+    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/hb/1hbj_consurf.spt"</scriptWhenChecked>
+    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
+    <text>to colour the structure by Evolutionary Conservation</text>
+  </jmolCheckbox>
+</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=1hbj ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Chimeras of tacrine and m-(N,N,N-Trimethylammonio)trifluoroacetophenone (1) were designed as novel, reversible inhibitors of acetylcholinesterase. On the basis of the X-ray structure of the apoenzyme, a molecular modeling study determined the favored attachment positions on the 4-aminoquinoline ring (position 3 and the 4-amino nitrogen) and the favored lengths of a polymethylene link between the two moieties (respectively 5-6 and 4-5 sp(3) atoms). Seven compounds matching these criteria were synthesized, and their inhibitory potencies were determined to be in the low nanomolar range. Activity data for close analogues lacking some of the postulated key features showed that our predictions were correct. In addition, a subsequent crystal structure of acetylcholinesterase complexed with the most active compound 27 was in good agreement with our model. The design strategy is therefore validated and can now be developed further.
-===X-RAY CRYSTAL STRUCTURE OF COMPLEX BETWEEN TORPEDO CALIFORNICA ACHE AND A REVERSIBLE INHIBITOR, 4-AMINO-5-FLUO RO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE===
+A structure-based design approach to the development of novel, reversible AChE inhibitors.,Doucet-Personeni C, Bentley PD, Fletcher RJ, Kinkaid A, Kryger G, Pirard B, Taylor A, Taylor R, Taylor J, Viner R, Silman I, Sussman JL, Greenblatt HM, Lewis T J Med Chem. 2001 Sep 27;44(20):3203-15. PMID:11563919<ref>PMID:11563919</ref>
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-<!--
+</div>
-The line below this paragraph, {{ABSTRACT_PUBMED_11563919}}, adds the Publication Abstract to the page
+<div class="pdbe-citations 1hbj" style="background-color:#fffaf0;"></div>
-(as it appears on PubMed at http://www.pubmed.gov), where 11563919 is the PubMed ID number.
--->
-{{ABSTRACT_PUBMED_11563919}}
-==About this Structure==
-[[1hbj]] is a 1 chain structure of [[Acetylcholinesterase]] with sequence from [http://en.wikipedia.org/wiki/Torpedo_californica Torpedo californica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1HBJ OCA].
 ==See Also==
-*[[Acetylcholinesterase|Acetylcholinesterase]]
+*[[Acetylcholinesterase 3D structures|Acetylcholinesterase 3D structures]]
-*[[Structure Gallery Generator|Structure Gallery Generator]]
+== References ==
+<references/>
-==Reference==
+__TOC__
-<ref group="xtra">PMID:011563919</ref><references group="xtra"/>
+</StructureSection>
-[[Category: Acetylcholinesterase]]
+[[Category: Large Structures]]
-[[Category: Torpedo californica]]
+[[Category: Tetronarce californica]]
-[[Category: Doucet-Personeni, C.]]
+[[Category: Doucet C]]
-[[Category: Greenblatt, H M.]]
+[[Category: Greenblatt HM]]
-[[Category: Kryger, G.]]
+[[Category: Kryger G]]
-[[Category: Lewis, T L.]]
+[[Category: Lewis TL]]
-[[Category: Silman, I.]]
+[[Category: Silman I]]
-[[Category: Sussman, J L.]]
+[[Category: Sussman JL]]
-[[Category: Viner, R.]]
+[[Category: Viner R]]
-[[Category: Cholinesterase]]
-[[Category: Hydrolase]]
-[[Category: Insecticide]]
-[[Category: Serine hydrolase]]