6ei4: Difference between revisions
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==Crystal Structure of tyrosinase from Bacillus megaterium with B5N inhibitor in the active site== | ==Crystal Structure of tyrosinase from Bacillus megaterium with B5N inhibitor in the active site== | ||
<StructureSection load='6ei4' size='340' side='right' caption='[[6ei4]], [[Resolution|resolution]] 2.00Å' scene=''> | <StructureSection load='6ei4' size='340' side='right'caption='[[6ei4]], [[Resolution|resolution]] 2.00Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[6ei4]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_14581 Atcc 14581]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6EI4 OCA]. For a <b>guided tour on the structure components</b> use [http:// | <table><tr><td colspan='2'>[[6ei4]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_14581 Atcc 14581]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6EI4 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6EI4 FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=B5N:[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone'>B5N</scene>, <scene name='pdbligand=CU:COPPER+(II)+ION'>CU</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=B5N:[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone'>B5N</scene>, <scene name='pdbligand=CU:COPPER+(II)+ION'>CU</scene></td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http:// | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6ei4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ei4 OCA], [http://pdbe.org/6ei4 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6ei4 RCSB], [http://www.ebi.ac.uk/pdbsum/6ei4 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6ei4 ProSAT]</span></td></tr> | ||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
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</div> | </div> | ||
<div class="pdbe-citations 6ei4" style="background-color:#fffaf0;"></div> | <div class="pdbe-citations 6ei4" style="background-color:#fffaf0;"></div> | ||
==See Also== | |||
*[[Tyrosinase 3D structures|Tyrosinase 3D structures]] | |||
== References == | == References == | ||
<references/> | <references/> | ||
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</StructureSection> | </StructureSection> | ||
[[Category: Atcc 14581]] | [[Category: Atcc 14581]] | ||
[[Category: Large Structures]] | |||
[[Category: Benhar, Y Pazy]] | [[Category: Benhar, Y Pazy]] | ||
[[Category: Deri, B]] | [[Category: Deri, B]] |
Latest revision as of 12:10, 11 November 2020
Crystal Structure of tyrosinase from Bacillus megaterium with B5N inhibitor in the active siteCrystal Structure of tyrosinase from Bacillus megaterium with B5N inhibitor in the active site
Structural highlights
Publication Abstract from PubMedThe inhibition of tyrosinase (Ty, EC 1.14.18.1) represents an efficient strategy of decreasing melanogenesis and skin hyperpigmentation. A combination of crystallographic and docking studies on two different tyrosinases, that from Bacillus megaterium (TyBm) and that from a mushroom (TyM), has contributed to increasing our knowledge about their structural information and translating that information to the most druggable human Ty (TyH) isozyme. In particular, we designed and synthesized a series of 1-(4-fluorobenzyl)piperazine and 1-(4-fluorobenzyl)piperidine derivatives showing inhibitory activities on TyM at micromolar ranges and more potency than that of the reference compound, kojic acid. The crystal structures of TyBm with inhibitor 3 (IC50 value of 25.11 muM) and 16 (IC50 value of 5.25 muM) were solved, confirming the binding poses hypothesized by in silico studies and revealing the main molecular determinants for the binding recognition of the inhibitors. Targeting Tyrosinase: Development and Structural Insights of Novel Inhibitors Bearing Arylpiperidine and Arylpiperazine Fragments.,Ferro S, Deri B, Germano MP, Gitto R, Ielo L, Buemi MR, Certo G, Vittorio S, Rapisarda A, Pazy Y, Fishman A, De Luca L J Med Chem. 2018 Apr 20. doi: 10.1021/acs.jmedchem.7b01745. PMID:29634898[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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