3fcq

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{{Seed}}
 
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[[Image:3fcq.png|left|200px]]
 
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==Thermolysin inhibition==
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The line below this paragraph, containing "STRUCTURE_3fcq", creates the "Structure Box" on the page.
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<StructureSection load='3fcq' size='340' side='right'caption='[[3fcq]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[3fcq]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Bacillus_thermoproteolyticus Bacillus thermoproteolyticus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3FCQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3FCQ FirstGlance]. <br>
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or leave the SCENE parameter empty for the default display.
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</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>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=M3S:2-(ACETYLOXY)-3-METHYLBENZOIC+ACID'>M3S</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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{{STRUCTURE_3fcq| PDB=3fcq | SCENE= }}
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3fcq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3fcq OCA], [https://pdbe.org/3fcq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3fcq RCSB], [https://www.ebi.ac.uk/pdbsum/3fcq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3fcq ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/THER_BACTH THER_BACTH] Extracellular zinc metalloprotease.
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/fc/3fcq_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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=3fcq ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Fragment-based drug discovery has gained a foothold in today's lead identification processes. We present the application of in silico fragment-based screening for the discovery of novel lead compounds for the metalloendoproteinase thermolysin. We have chosen thermolysin to validate our screening approach as it is a well-studied enzyme and serves as a model system for other proteases. A protein-targeted virtual library was designed and screening was carried out using the program AutoDock. Two fragment hits could be identified. For one of them, the crystal structure in complex with thermolysin is presented. This compound was selected for structure-based optimization of binding affinity and improvement of ligand efficiency, while concomitantly keeping the fragment-like properties of the initial hit. Redesigning the zinc coordination group revealed a novel class of fragments possessing K(i) values as low as 128 muM, thus they provide a good starting point for further hit evolution in a tailored lead design.
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===Thermolysin inhibition===
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Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.,Englert L, Silber K, Steuber H, Brass S, Over B, Gerber HD, Heine A, Diederich WE, Klebe G ChemMedChem. 2010 Apr 14. PMID:20394106<ref>PMID:20394106</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 3fcq" style="background-color:#fffaf0;"></div>
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==See Also==
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The line below this paragraph, {{ABSTRACT_PUBMED_20394106}}, adds the Publication Abstract to the page
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*[[Thermolysin 3D structures|Thermolysin 3D structures]]
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(as it appears on PubMed at http://www.pubmed.gov), where 20394106 is the PubMed ID number.
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== References ==
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<references/>
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{{ABSTRACT_PUBMED_20394106}}
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__TOC__
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</StructureSection>
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==About this Structure==
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3FCQ is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Bacillus_thermoproteolyticus Bacillus thermoproteolyticus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3FCQ OCA].
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==Reference==
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<ref group="xtra">PMID:20394106</ref><references group="xtra"/>
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[[Category: Bacillus thermoproteolyticus]]
[[Category: Bacillus thermoproteolyticus]]
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[[Category: Thermolysin]]
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[[Category: Large Structures]]
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[[Category: Englert, L.]]
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[[Category: Englert L]]
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[[Category: Heine, A.]]
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[[Category: Heine A]]
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[[Category: Klebe, G.]]
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[[Category: Klebe G]]
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[[Category: Silber, K.]]
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[[Category: Silber K]]
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[[Category: Steuber, H.]]
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[[Category: Steuber H]]
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[[Category: Calcium]]
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[[Category: Hydrolase]]
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[[Category: Metal-binding]]
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[[Category: Metalloprotease]]
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[[Category: Protease]]
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[[Category: Protein fragment complex]]
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[[Category: Secreted]]
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[[Category: Zinc]]
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[[Category: Zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed May 26 08:39:06 2010''
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Current revision

Thermolysin inhibition

PDB ID 3fcq

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