1tx8

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[[Image:1tx8.gif|left|200px]]<br /><applet load="1tx8" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1tx8.gif|left|200px]]
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caption="1tx8, resolution 1.7&Aring;" />
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'''Bovine Trypsin complexed with AMSO'''<br />
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{{Structure
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|PDB= 1tx8 |SIZE=350|CAPTION= <scene name='initialview01'>1tx8</scene>, resolution 1.7&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene> and <scene name='pdbligand=AM4:4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE'>AM4</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4]
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|GENE=
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}}
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'''Bovine Trypsin complexed with AMSO'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1TX8 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=CA:'>CA</scene> and <scene name='pdbligand=AM4:'>AM4</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1TX8 OCA].
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1TX8 is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1TX8 OCA].
==Reference==
==Reference==
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Design, synthesis, and evaluation of oxyanion-hole selective inhibitor substituents for the S1 subsite of factor Xa., Rumthao S, Lee O, Sheng Q, Fu W, Mulhearn DC, Crich D, Mesecar AD, Johnson ME, Bioorg Med Chem Lett. 2004 Oct 18;14(20):5165-70. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15380220 15380220]
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Design, synthesis, and evaluation of oxyanion-hole selective inhibitor substituents for the S1 subsite of factor Xa., Rumthao S, Lee O, Sheng Q, Fu W, Mulhearn DC, Crich D, Mesecar AD, Johnson ME, Bioorg Med Chem Lett. 2004 Oct 18;14(20):5165-70. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/15380220 15380220]
[[Category: Bos taurus]]
[[Category: Bos taurus]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: trypsin]]
[[Category: trypsin]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 15:18:18 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 14:24:26 2008''

Revision as of 12:24, 20 March 2008

Image:1tx8.gif


PDB ID 1tx8

Drag the structure with the mouse to rotate
, resolution 1.7Å
Ligands: and
Activity: Trypsin, with EC number 3.4.21.4
Coordinates: save as pdb, mmCIF, xml



Bovine Trypsin complexed with AMSO


Overview

We have designed, synthesized, and evaluated the factor Xa inhibitory activities of p-amidinophenyl-sulfones, amines, and alcohols intended to take advantage of the polarity and hydrogen-bonding potential of the oxyanion hole region of the S1 specificity pocket. We demonstrate that placement of an anionic group within the oxyanion hole region of the catalytic site substantially enhances activity, with small flexible groups favored over bulkier ones. Ab initio pKa calculations suggest that the hydroxyl substituent frequently used for benzamidine moieties may be ionized to form an anionic group, consistent with the general trend. One nonamidine based substituent also shows promising activity.

About this Structure

1TX8 is a Single protein structure of sequence from Bos taurus. Full crystallographic information is available from OCA.

Reference

Design, synthesis, and evaluation of oxyanion-hole selective inhibitor substituents for the S1 subsite of factor Xa., Rumthao S, Lee O, Sheng Q, Fu W, Mulhearn DC, Crich D, Mesecar AD, Johnson ME, Bioorg Med Chem Lett. 2004 Oct 18;14(20):5165-70. PMID:15380220

Page seeded by OCA on Thu Mar 20 14:24:26 2008

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