3rql

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{{STRUCTURE_3rql| PDB=3rql | SCENE= }}
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==Structure of the neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine==
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===Structure of the neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine===
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<StructureSection load='3rql' size='340' side='right' caption='[[3rql]], [[Resolution|resolution]] 1.93&Aring;' scene=''>
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{{ABSTRACT_PUBMED_23352768}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3rql]] is a 2 chain structure with sequence 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=3RQL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RQL 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=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=X2D:6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-CHLOROPHENYL)CYCLOPROPYL]AMINO}ETHOXY)PYRROLIDIN-3-YL]METHYL}-4-METHYLPYRIDIN-2-AMINE'>X2D</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3rqj|3rqj]], [[3rqk|3rqk]], [[3rqp|3rqp]], [[3rqm|3rqm]], [[3rqn|3rqn]], [[3rqo|3rqo]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">Nos1, Bnos ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Rattus norvegicus])</td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Nitric-oxide_synthase_(NADPH_dependent) Nitric-oxide synthase (NADPH dependent)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.13.39 1.14.13.39] </span></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=3rql FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3rql OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3rql RCSB], [http://www.ebi.ac.uk/pdbsum/3rql PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Inhibitors of neuronal nitric oxide synthase have been proposed as therapeutics for the treatment of different types of neurological disorders. On the basis of a cis-3,4-pyrrolidine scaffold, a series of trans-cyclopropyl- and methyl-containing nNOS inhibitors have been synthesized. The insertion of a rigid electron-withdrawing cyclopropyl ring decreases the basicity of the adjacent amino group, which resulted in decreased inhibitory activity of these inhibitors compared to the parent compound. Nonetheless, three of them exhibited double-digit nanomolar inhibition with high nNOS selectivity on the basis of in vitro enzyme assays. Crystal structures of nNOS and eNOS with these inhibitors bound provide a basis for detailed structure-activity relationship (SAR) studies. The conclusions from these studies will be used as a guide in the future development of selective NOS inhibitors.
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==Function==
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Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.,Li H, Xue F, Kraus JM 2nd, Ji H, Labby KJ, Mataka J, Delker SL, Martasek P, Roman LJ, Poulos TL, Silverman RB Bioorg Med Chem. 2013 Mar 1;21(5):1333-43. doi: 10.1016/j.bmc.2012.12.019. Epub, 2012 Dec 22. PMID:23352768<ref>PMID:23352768</ref>
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[[http://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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==About this Structure==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[3rql]] is a 2 chain structure with sequence 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=3RQL OCA].
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</div>
==See Also==
==See Also==
*[[Nitric Oxide Synthase|Nitric Oxide Synthase]]
*[[Nitric Oxide Synthase|Nitric Oxide Synthase]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
[[Category: Rattus norvegicus]]
[[Category: Rattus norvegicus]]
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[[Category: Delker, S L.]]
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[[Category: Delker, S L]]
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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, T L]]
[[Category: Enzyme-inhibitor complex]]
[[Category: Enzyme-inhibitor complex]]
[[Category: Oxidoreductase]]
[[Category: Oxidoreductase]]
[[Category: Oxidoreductase-inhibitor complex]]
[[Category: Oxidoreductase-inhibitor complex]]

Revision as of 10:19, 19 December 2014

Structure of the neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine

3rql, resolution 1.93Å

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