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1s3e

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[[Image:1s3e.gif|left|200px]]<br /><applet load="1s3e" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="1s3e, resolution 1.60&Aring;" />
 
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'''Crystal structure of MAOB in complex with 6-hydroxy-N-propargyl-1(R)-aminoindan'''<br />
 
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==Overview==
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==Crystal structure of MAOB in complex with 6-hydroxy-N-propargyl-1(R)-aminoindan==
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Monoamine oxidase B (MAO B) is an outer mitochondrial membrane enzyme that catalyzes the oxidation of arylalkylamine neurotransmitters. The crystal structures of MAO B in complex with four of the N-propargylaminoindan class of MAO covalent inhibitors (rasagiline, N-propargyl-1(S)-aminoindan, 6-hydroxy-N-propargyl-1(R)-aminoindan, and N-methyl-N-propargyl-1(R)-aminoindan) have been determined at a resolution of better than 2.1 A. Rasagiline, 6-hydroxy-N-propargyl-1(R)-aminoindan, and N-methyl-N-propargyl-1(R)-aminoindan adopt essentially the same conformation with the extended propargyl chain covalently bound to the flavin and the indan ring located in the rear of the substrate cavity. N-Propargyl-1(S)-aminoindan binds with the indan ring in a flipped conformation with respect to the other inhibitors, which causes a slight movement of the Tyr326 side chain. Four ordered water molecules are an integral part of the active site and establish H-bond interactions to the inhibitor atoms. These structural studies may guide future drug design to improve selectivity and efficacy by introducing appropriate substituents on the rasagiline molecular scaffold.
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<StructureSection load='1s3e' size='340' side='right'caption='[[1s3e]], [[Resolution|resolution]] 1.60&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[1s3e]] 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=1S3E OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1S3E FirstGlance]. <br>
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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]] 1.6&#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=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=RHP:(3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL'>RHP</scene></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=1s3e FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1s3e OCA], [https://pdbe.org/1s3e PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1s3e RCSB], [https://www.ebi.ac.uk/pdbsum/1s3e PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1s3e ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/AOFB_HUMAN AOFB_HUMAN] Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
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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/s3/1s3e_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=1s3e ConSurf].
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<div style="clear:both"></div>
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==About this Structure==
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==See Also==
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1S3E is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=FAD:'>FAD</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/Amine_oxidase_(flavin-containing) Amine oxidase (flavin-containing)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.4.3.4 1.4.3.4] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1S3E OCA].
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*[[Monoamine oxidase|Monoamine oxidase]]
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__TOC__
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==Reference==
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</StructureSection>
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Crystal structures of monoamine oxidase B in complex with four inhibitors of the N-propargylaminoindan class., Binda C, Hubalek F, Li M, Herzig Y, Sterling J, Edmondson DE, Mattevi A, J Med Chem. 2004 Mar 25;47(7):1767-74. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15027868 15027868]
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[[Category: Amine oxidase (flavin-containing)]]
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[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Binda, C.]]
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[[Category: Binda C]]
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[[Category: Edmondson, D E.]]
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[[Category: Edmondson DE]]
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[[Category: Herzig, Y.]]
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[[Category: Herzig Y]]
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[[Category: Hubalek, F.]]
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[[Category: Hubalek F]]
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[[Category: Li, M.]]
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[[Category: Li M]]
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[[Category: Mattevi, A.]]
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[[Category: Mattevi A]]
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[[Category: Sterling, J.]]
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[[Category: Sterling J]]
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[[Category: FAD]]
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[[Category: enantioselectivity]]
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[[Category: flavin]]
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[[Category: human monoamine oxidase]]
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[[Category: inhibitor binding]]
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[[Category: rasagiline]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 14:57:29 2008''
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Current revision

Crystal structure of MAOB in complex with 6-hydroxy-N-propargyl-1(R)-aminoindan

PDB ID 1s3e

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