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==Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide== | ==Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide== | ||
<StructureSection load='4d3v' size='340' side='right' caption='[[4d3v]], [[Resolution|resolution]] 1.88Å' scene=''> | <StructureSection load='4d3v' size='340' side='right'caption='[[4d3v]], [[Resolution|resolution]] 1.88Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[4d3v]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Bacsu Bacsu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4D3V OCA]. For a <b>guided tour on the structure components</b> use [http:// | <table><tr><td colspan='2'>[[4d3v]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Bacsu Bacsu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4D3V OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=4D3V FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=POL:N-PROPANOL'>POL</scene>, <scene name='pdbligand=RFQ:N-{3-[(1S)-2-(3-{(Z)-[AMINO(THIOPHEN-2-YL)METHYLIDENE]AMINO}PHENOXY)-1-HYDROXYETHYL]PHENYL}THIOPHENE-2-CARBOXIMIDAMIDE'>RFQ</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=POL:N-PROPANOL'>POL</scene>, <scene name='pdbligand=RFQ:N-{3-[(1S)-2-(3-{(Z)-[AMINO(THIOPHEN-2-YL)METHYLIDENE]AMINO}PHENOXY)-1-HYDROXYETHYL]PHENYL}THIOPHENE-2-CARBOXIMIDAMIDE'>RFQ</scene></td></tr> | ||
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4d3i|4d3i]], [[4d3j|4d3j]], [[4d3k|4d3k]], [[4d3m|4d3m]], [[4d3n|4d3n]], [[4d3o|4d3o]], [[4d3t|4d3t]], [[4d3u|4d3u]]</td></tr> | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4d3i|4d3i]], [[4d3j|4d3j]], [[4d3k|4d3k]], [[4d3m|4d3m]], [[4d3n|4d3n]], [[4d3o|4d3o]], [[4d3t|4d3t]], [[4d3u|4d3u]]</td></tr> | ||
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Nitric-oxide_synthase_(NAD(P)H-dependent) Nitric-oxide synthase (NAD(P)H-dependent)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.13.165 1.14.13.165] </span></td></tr> | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Nitric-oxide_synthase_(NAD(P)H-dependent) Nitric-oxide synthase (NAD(P)H-dependent)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.13.165 1.14.13.165] </span></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=4d3v FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4d3v OCA], [http://pdbe.org/4d3v PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4d3v RCSB], [http://www.ebi.ac.uk/pdbsum/4d3v PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4d3v ProSAT]</span></td></tr> | ||
</table> | </table> | ||
== Function == | == Function == | ||
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==See Also== | ==See Also== | ||
*[[Nitric Oxide Synthase|Nitric Oxide Synthase]] | *[[Nitric Oxide Synthase 3D structures|Nitric Oxide Synthase 3D structures]] | ||
== References == | == References == | ||
<references/> | <references/> | ||
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</StructureSection> | </StructureSection> | ||
[[Category: Bacsu]] | [[Category: Bacsu]] | ||
[[Category: Large Structures]] | |||
[[Category: Holden, J K]] | [[Category: Holden, J K]] | ||
[[Category: Poulos, T L]] | [[Category: Poulos, T L]] | ||
[[Category: Inhibitor]] | [[Category: Inhibitor]] | ||
[[Category: Oxidoreductase]] | [[Category: Oxidoreductase]] | ||
Revision as of 11:19, 4 November 2020
Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide
Structural highlights
Function[NOSO_BACSU] Catalyzes the production of nitric oxide. Publication Abstract from PubMedInhibition of bacterial nitric oxide synthase (bNOS) has the potential to improve the efficacy of antimicrobials used to treat infections by Gram-positive pathogens Staphylococcus aureus and Bacillus anthracis. However, inhibitor specificity toward bNOS over the mammalian NOS (mNOS) isoforms remains a challenge because of the near identical NOS active sites. One key structural difference between the NOS isoforms is the amino acid composition of the pterin cofactor binding site that is adjacent to the NOS active site. Previously, we demonstrated that a NOS inhibitor targeting both the active and pterin sites was potent and functioned as an antimicrobial ( Holden , , Proc. Natl. Acad. Sci. U.S.A. 2013 , 110 , 18127 ). Here we present additional crystal structures, binding analyses, and bacterial killing studies of inhibitors that target both the active and pterin sites of a bNOS and function as antimicrobials. Together, these data provide a framework for continued development of bNOS inhibitors, as each molecule represents an excellent chemical scaffold for the design of isoform selective bNOS inhibitors. Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.,Holden JK, Kang S, Hollingsworth SA, Li H, Lim N, Chen S, Huang H, Xue F, Tang W, Silverman RB, Poulos TL J Med Chem. 2015 Jan 6. PMID:25522110[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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