2bhj

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[[Image:2bhj.gif|left|200px]]<br /><applet load="2bhj" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2bhj.gif|left|200px]]
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caption="2bhj, resolution 3.2&Aring;" />
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'''MURINE INO SYNTHASE WITH COUMARIN INHIBITOR'''<br />
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{{Structure
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|PDB= 2bhj |SIZE=350|CAPTION= <scene name='initialview01'>2bhj</scene>, resolution 3.2&Aring;
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|SITE= <scene name='pdbsite=AC1:Hbl+Binding+Site+For+Chain+A'>AC1</scene>
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|LIGAND= <scene name='pdbligand=FC1:THIOCOUMARIN'>FC1</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene> and <scene name='pdbligand=HBI:7,8-DIHYDROBIOPTERIN'>HBI</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Nitric-oxide_synthase Nitric-oxide synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.13.39 1.14.13.39]
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|GENE=
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}}
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'''MURINE INO SYNTHASE WITH COUMARIN INHIBITOR'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2BHJ is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Mus_musculus Mus musculus] with <scene name='pdbligand=FC1:'>FC1</scene>, <scene name='pdbligand=HEM:'>HEM</scene> and <scene name='pdbligand=HBI:'>HBI</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Nitric-oxide_synthase Nitric-oxide synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.14.13.39 1.14.13.39] Known structural/functional Site: <scene name='pdbsite=AC1:Hbl+Binding+Site+For+Chain+A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2BHJ OCA].
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2BHJ is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2BHJ OCA].
==Reference==
==Reference==
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Design, synthesis and characterization of a novel class of coumarin-based inhibitors of inducible nitric oxide synthase., Jackson SA, Sahni S, Lee L, Luo Y, Nieduzak TR, Liang G, Chiang Y, Collar N, Fink D, He W, Laoui A, Merrill J, Boffey R, Crackett P, Rees B, Wong M, Guilloteau JP, Mathieu M, Rebello SS, Bioorg Med Chem. 2005 Apr 15;13(8):2723-39. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15781384 15781384]
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Design, synthesis and characterization of a novel class of coumarin-based inhibitors of inducible nitric oxide synthase., Jackson SA, Sahni S, Lee L, Luo Y, Nieduzak TR, Liang G, Chiang Y, Collar N, Fink D, He W, Laoui A, Merrill J, Boffey R, Crackett P, Rees B, Wong M, Guilloteau JP, Mathieu M, Rebello SS, Bioorg Med Chem. 2005 Apr 15;13(8):2723-39. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/15781384 15781384]
[[Category: Mus musculus]]
[[Category: Mus musculus]]
[[Category: Nitric-oxide synthase]]
[[Category: Nitric-oxide synthase]]
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[[Category: fmn]]
[[Category: fmn]]
[[Category: heme]]
[[Category: heme]]
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[[Category: inos]]
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[[Category: ino]]
[[Category: metal-binding]]
[[Category: metal-binding]]
[[Category: nadp]]
[[Category: nadp]]
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[[Category: zinc]]
[[Category: zinc]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 16:37:51 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:02:03 2008''

Revision as of 14:02, 20 March 2008

Image:2bhj.gif


PDB ID 2bhj

Drag the structure with the mouse to rotate
, resolution 3.2Å
Sites:
Ligands: , and
Activity: Nitric-oxide synthase, with EC number 1.14.13.39
Coordinates: save as pdb, mmCIF, xml



MURINE INO SYNTHASE WITH COUMARIN INHIBITOR


Overview

Inducible nitric oxide synthase (iNOS) has been implicated in various central and peripheral pathophysiological diseases. Our high throughput screening initially identified a weak inhibitor of iNOS, thiocoumarin 13. From this lead, a number of potent derivatives were prepared that demonstrate favorable potency, selectivity and kinetics. Compound 30 has an IC50 of 60 nM for mouse iNOS and 185-fold and 9-fold selectivity for bovine eNOS and rat nNOS, respectively. In cellular assays for iNOS, this compound has micromolar potency. Furthermore, two compounds (16 and 30) demonstrate a reasonable pharmacokinetic profile in rodents. The synthesis, SAR, and biological activity of this novel class of compounds is described.

About this Structure

2BHJ is a Single protein structure of sequence from Mus musculus. Full crystallographic information is available from OCA.

Reference

Design, synthesis and characterization of a novel class of coumarin-based inhibitors of inducible nitric oxide synthase., Jackson SA, Sahni S, Lee L, Luo Y, Nieduzak TR, Liang G, Chiang Y, Collar N, Fink D, He W, Laoui A, Merrill J, Boffey R, Crackett P, Rees B, Wong M, Guilloteau JP, Mathieu M, Rebello SS, Bioorg Med Chem. 2005 Apr 15;13(8):2723-39. PMID:15781384

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