3jwt

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{{Seed}}
 
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[[Image:3jwt.jpg|left|200px]]
 
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==Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine==
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The line below this paragraph, containing "STRUCTURE_3jwt", creates the "Structure Box" on the page.
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<StructureSection load='3jwt' size='340' side='right'caption='[[3jwt]], [[Resolution|resolution]] 2.01&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'>[[3jwt]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3JWT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3JWT 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]] 2.01&#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=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=H4B:5,6,7,8-TETRAHYDROBIOPTERIN'>H4B</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=JI5:N-{(3R,4R)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N-[2-(3-FLUOROPHENYL)ETHYL]ETHANE-1,2-DIAMINE'>JI5</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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{{STRUCTURE_3jwt| PDB=3jwt | 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=3jwt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3jwt OCA], [https://pdbe.org/3jwt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3jwt RCSB], [https://www.ebi.ac.uk/pdbsum/3jwt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3jwt ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/NOS1_RAT NOS1_RAT] Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. Inhibitory transmitter for non-adrenergic and non-cholinergic nerves in the colorectum. Probably has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such SRR. Inhibitory transmitter for non-adrenergic and non-cholinergic nerves in the colorectum.
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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/jw/3jwt_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=3jwt 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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Selective inhibition of the neuronal isoform of nitric oxide synthase NOS (nNOS) has been shown to prevent brain injury and is important for the treatment of various neurodegenerative disorders. However, given the high active site conservation among all three NOS isoforms, the design of selective inhibitors is an extremely challenging problem. Here we present the structural basis for why novel and potent nNOS inhibitors exhibit the highest level of selectivity over eNOS reported so far (approximately 3,800-fold). By using a combination of crystallography, computational methods, and site-directed mutagenesis, we found that inhibitor chirality and an unanticipated structural change of the target enzyme control both the orientation and selectivity of these novel nNOS inhibitors. A new hot spot generated as a result of enzyme elasticity provides important information for the future fragment-based design of selective NOS inhibitors.
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===Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine===
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Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.,Delker SL, Ji H, Li H, Jamal J, Fang J, Xue F, Silverman RB, Poulos TL J Am Chem Soc. 2010 Apr 21;132(15):5437-42. PMID:20337441<ref>PMID:20337441</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 3jwt" style="background-color:#fffaf0;"></div>
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==See Also==
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The line below this paragraph, {{ABSTRACT_PUBMED_20337441}}, adds the Publication Abstract to the page
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*[[Nitric Oxide Synthase 3D structures|Nitric Oxide Synthase 3D structures]]
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(as it appears on PubMed at http://www.pubmed.gov), where 20337441 is the PubMed ID number.
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== References ==
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<references/>
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{{ABSTRACT_PUBMED_20337441}}
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__TOC__
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</StructureSection>
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==About this Structure==
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[[Category: Large Structures]]
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3JWT is a 2 chains structure with sequences from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3JWT OCA].
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==Reference==
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<ref group="xtra">PMID:20337441</ref><references group="xtra"/>
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[[Category: Nitric-oxide synthase]]
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[[Category: Rattus norvegicus]]
[[Category: Rattus norvegicus]]
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[[Category: Delker, S L.]]
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[[Category: Delker SL]]
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[[Category: Li, H.]]
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[[Category: Li H]]
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[[Category: Poulos, T L.]]
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[[Category: Poulos TL]]
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[[Category: Heme enzyme]]
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[[Category: Oxidoreductase]]
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[[Category: Substrate inhibitor]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed May 5 11:54:10 2010''
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Current revision

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine

PDB ID 3jwt

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