1d1w
From Proteopedia
(New page: 200px<br /><applet load="1d1w" size="450" color="white" frame="true" align="right" spinBox="true" caption="1d1w, resolution 2.00Å" /> '''BOVINE ENDOTHELIAL N...) |
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| - | [[Image:1d1w.gif|left|200px]]<br /><applet load="1d1w" size=" | + | [[Image:1d1w.gif|left|200px]]<br /><applet load="1d1w" size="350" color="white" frame="true" align="right" spinBox="true" |
caption="1d1w, resolution 2.00Å" /> | caption="1d1w, resolution 2.00Å" /> | ||
'''BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 2-AMINOTHIAZOLINE (H4B BOUND)'''<br /> | '''BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 2-AMINOTHIAZOLINE (H4B BOUND)'''<br /> | ||
==Overview== | ==Overview== | ||
| - | Analyzing the active site topology and plasticity of nitric oxide synthase | + | Analyzing the active site topology and plasticity of nitric oxide synthase (NOS) and understanding enzyme-drug interactions are crucial for the development of potent, isoform-selective NOS inhibitors. A small hydrophobic pocket in the active site is identified in the bovine eNOS heme domain structures complexed with potent isothiourea inhibitors: seleno analogue of S-ethyl-isothiourea, S-isopropyl-isothiourea, and 2-aminothiazoline, respectively. These structures reveal the importance of nonpolar van der Waals contacts in addition to the well-known hydrogen bonding interactions between inhibitor and enzyme. The scaffold of a potent NOS inhibitor should be capable of donating hydrogen bonds to as well as making nonpolar contacts with amino acids in the NOS active site. |
==About this Structure== | ==About this Structure== | ||
| - | 1D1W is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus] with ACT, ZN, HEM, H4B, ATQ, CAD and GOL 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] Full crystallographic information is available from [http:// | + | 1D1W is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus] with <scene name='pdbligand=ACT:'>ACT</scene>, <scene name='pdbligand=ZN:'>ZN</scene>, <scene name='pdbligand=HEM:'>HEM</scene>, <scene name='pdbligand=H4B:'>H4B</scene>, <scene name='pdbligand=ATQ:'>ATQ</scene>, <scene name='pdbligand=CAD:'>CAD</scene> and <scene name='pdbligand=GOL:'>GOL</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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1D1W OCA]. |
==Reference== | ==Reference== | ||
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[[Category: Li, H.]] | [[Category: Li, H.]] | ||
[[Category: Martasek, P.]] | [[Category: Martasek, P.]] | ||
| - | [[Category: Masters, B | + | [[Category: Masters, B S.S.]] |
| - | [[Category: Poulos, T | + | [[Category: Poulos, T L.]] |
| - | [[Category: Raman, C | + | [[Category: Raman, C S.]] |
[[Category: ACT]] | [[Category: ACT]] | ||
[[Category: ATQ]] | [[Category: ATQ]] | ||
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[[Category: alpha-beta fold]] | [[Category: alpha-beta fold]] | ||
| - | ''Page seeded by [http:// | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 12:12:04 2008'' |
Revision as of 10:12, 21 February 2008
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BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 2-AMINOTHIAZOLINE (H4B BOUND)
Overview
Analyzing the active site topology and plasticity of nitric oxide synthase (NOS) and understanding enzyme-drug interactions are crucial for the development of potent, isoform-selective NOS inhibitors. A small hydrophobic pocket in the active site is identified in the bovine eNOS heme domain structures complexed with potent isothiourea inhibitors: seleno analogue of S-ethyl-isothiourea, S-isopropyl-isothiourea, and 2-aminothiazoline, respectively. These structures reveal the importance of nonpolar van der Waals contacts in addition to the well-known hydrogen bonding interactions between inhibitor and enzyme. The scaffold of a potent NOS inhibitor should be capable of donating hydrogen bonds to as well as making nonpolar contacts with amino acids in the NOS active site.
About this Structure
1D1W is a Single protein structure of sequence from Bos taurus with , , , , , and as ligands. Active as Nitric-oxide synthase, with EC number 1.14.13.39 Full crystallographic information is available from OCA.
Reference
Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas., Li H, Raman CS, Martasek P, Kral V, Masters BS, Poulos TL, J Inorg Biochem. 2000 Aug 31;81(3):133-9. PMID:11051558
Page seeded by OCA on Thu Feb 21 12:12:04 2008
Categories: Bos taurus | Nitric-oxide synthase | Single protein | Kral, V. | Li, H. | Martasek, P. | Masters, B S.S. | Poulos, T L. | Raman, C S. | ACT | ATQ | CAD | GOL | H4B | HEM | ZN | Alpha-beta fold
