1eb2

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[[Image:1eb2.jpg|left|200px]]<br /><applet load="1eb2" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1eb2.jpg|left|200px]]
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caption="1eb2, resolution 2.0&Aring;" />
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'''TRYPSIN INHIBITOR COMPLEX (BPO)'''<br />
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{{Structure
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|PDB= 1eb2 |SIZE=350|CAPTION= <scene name='initialview01'>1eb2</scene>, resolution 2.0&Aring;
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|SITE= <scene name='pdbsite=CA:Bpo+Binding+Site+For+Chain+A'>CA</scene>
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|LIGAND= <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene> and <scene name='pdbligand=BPO:3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINYL)-2-OXO-1-PHENYLETHYL]BENZAMIDE'>BPO</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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'''TRYPSIN INHIBITOR COMPLEX (BPO)'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1EB2 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=SO4:'>SO4</scene>, <scene name='pdbligand=CA:'>CA</scene> and <scene name='pdbligand=BPO:'>BPO</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] Known structural/functional Site: <scene name='pdbsite=CA:Bpo+Binding+Site+For+Chain+A'>CA</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1EB2 OCA].
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1EB2 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=1EB2 OCA].
==Reference==
==Reference==
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PRO_SELECT: combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors., Liebeschuetz JW, Jones SD, Morgan PJ, Murray CW, Rimmer AD, Roscoe JM, Waszkowycz B, Welsh PM, Wylie WA, Young SC, Martin H, Mahler J, Brady L, Wilkinson K, J Med Chem. 2002 Mar 14;45(6):1221-32. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=11881991 11881991]
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PRO_SELECT: combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors., Liebeschuetz JW, Jones SD, Morgan PJ, Murray CW, Rimmer AD, Roscoe JM, Waszkowycz B, Welsh PM, Wylie WA, Young SC, Martin H, Mahler J, Brady L, Wilkinson K, J Med Chem. 2002 Mar 14;45(6):1221-32. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/11881991 11881991]
[[Category: Bos taurus]]
[[Category: Bos taurus]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: serine protease]]
[[Category: serine protease]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 12:25:53 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 10:52:56 2008''

Revision as of 08:52, 20 March 2008

Image:1eb2.jpg


PDB ID 1eb2

Drag the structure with the mouse to rotate
, resolution 2.0Å
Sites:
Ligands: , and
Activity: Trypsin, with EC number 3.4.21.4
Coordinates: save as pdb, mmCIF, xml



TRYPSIN INHIBITOR COMPLEX (BPO)


Overview

In silico screening of combinatorial libraries prior to synthesis promises to be a valuable aid to lead discovery. PRO_SELECT, a tool for the virtual screening of libraries for fit to a protein active site, has been used to find novel leads against the serine protease factor Xa. A small seed template was built upon using three iterations of library design, virtual screening, synthesis, and biological testing. Highly potent molecules with selectivity for factor Xa over other serine proteases were rapidly obtained.

About this Structure

1EB2 is a Single protein structure of sequence from Bos taurus. Full crystallographic information is available from OCA.

Reference

PRO_SELECT: combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors., Liebeschuetz JW, Jones SD, Morgan PJ, Murray CW, Rimmer AD, Roscoe JM, Waszkowycz B, Welsh PM, Wylie WA, Young SC, Martin H, Mahler J, Brady L, Wilkinson K, J Med Chem. 2002 Mar 14;45(6):1221-32. PMID:11881991

Page seeded by OCA on Thu Mar 20 10:52:56 2008

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