6nna

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==Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and Compound 22==
==Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and Compound 22==
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<StructureSection load='6nna' size='340' side='right' caption='[[6nna]], [[Resolution|resolution]] 2.26&Aring;' scene=''>
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<StructureSection load='6nna' size='340' side='right'caption='[[6nna]], [[Resolution|resolution]] 2.26&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[6nna]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NNA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6NNA FirstGlance]. <br>
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<table><tr><td colspan='2'>[[6nna]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NNA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6NNA FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=KUA:{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone'>KUA</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>
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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]] 2.26&#8491;</td></tr>
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<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</scene></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=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=KUA:[4-(1,3-benzoxazol-2-yl)phenyl]-[4-(1-oxidanylcyclopropyl)carbonylpiperazin-1-yl]methanone'>KUA</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>
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<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=6nna FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nna OCA], [http://pdbe.org/6nna PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6nna RCSB], [http://www.ebi.ac.uk/pdbsum/6nna PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6nna ProSAT]</span></td></tr>
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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=6nna FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nna OCA], [https://pdbe.org/6nna PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6nna RCSB], [https://www.ebi.ac.uk/pdbsum/6nna PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6nna ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/FAS_HUMAN FAS_HUMAN]] Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities and an acyl carrier protein.
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[https://www.uniprot.org/uniprot/FAS_HUMAN FAS_HUMAN] Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities and an acyl carrier protein.
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The discovery, structure-activity relationships, and optimization of a novel class of fatty acid synthase (FASN) inhibitors is reported. High throughput screening identified a series of substituted piperazines with structural features that enable interactions with many of the potency-driving regions of the FASN KR domain binding site. Derived from this series was FT113, a compound with potent biochemical and cellular activity, which translated into excellent activity in in vivo models.
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Discovery and optimization of novel piperazines as potent inhibitors of fatty acid synthase (FASN).,Martin MW, Lancia DR Jr, Li H, Schiller SER, Toms AV, Wang Z, Bair KW, Castro J, Fessler S, Gotur D, Hubbs SE, Kauffman GS, Kershaw M, Luke GP, McKinnon C, Yao L, Lu W, Millan DS Bioorg Med Chem Lett. 2019 Apr 15;29(8):1001-1006. doi:, 10.1016/j.bmcl.2019.02.012. Epub 2019 Feb 11. PMID:30803804<ref>PMID:30803804</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 6nna" style="background-color:#fffaf0;"></div>
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==See Also==
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*[[Fatty acid synthase 3D structures|Fatty acid synthase 3D structures]]
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== References ==
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<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Martin, M W]]
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[[Category: Homo sapiens]]
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[[Category: Toms, A V]]
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[[Category: Large Structures]]
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[[Category: Fatty acid synthase]]
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[[Category: Martin MW]]
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[[Category: Human fa]]
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[[Category: Toms AV]]
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[[Category: Keto-reductase]]
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[[Category: Transferase]]
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Current revision

Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and Compound 22

PDB ID 6nna

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