1eb2
From Proteopedia
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|PDB= 1eb2 |SIZE=350|CAPTION= <scene name='initialview01'>1eb2</scene>, resolution 2.0Å | |PDB= 1eb2 |SIZE=350|CAPTION= <scene name='initialview01'>1eb2</scene>, resolution 2.0Å | ||
|SITE= <scene name='pdbsite=CA:Bpo+Binding+Site+For+Chain+A'>CA</scene> | |SITE= <scene name='pdbsite=CA:Bpo+Binding+Site+For+Chain+A'>CA</scene> | ||
| - | |LIGAND= | + | |LIGAND= <scene name='pdbligand=BPO:3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINYL)-2-OXO-1-PHENYLETHYL]BENZAMIDE'>BPO</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene> |
| - | |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] | + | |ACTIVITY= <span class='plainlinks'>[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] </span> |
|GENE= | |GENE= | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY= | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1eb2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1eb2 OCA], [http://www.ebi.ac.uk/pdbsum/1eb2 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1eb2 RCSB]</span> | ||
}} | }} | ||
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[[Category: Wilkinson, K W.]] | [[Category: Wilkinson, K W.]] | ||
[[Category: Young, S C.]] | [[Category: Young, S C.]] | ||
| - | [[Category: BPO]] | ||
| - | [[Category: CA]] | ||
| - | [[Category: SO4]] | ||
[[Category: hydrolase]] | [[Category: hydrolase]] | ||
[[Category: inhibitor]] | [[Category: inhibitor]] | ||
[[Category: serine protease]] | [[Category: serine protease]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 19:59:05 2008'' |
Revision as of 16:59, 30 March 2008
| |||||||
| , resolution 2.0Å | |||||||
|---|---|---|---|---|---|---|---|
| Sites: | |||||||
| Ligands: | , , | ||||||
| Activity: | Trypsin, with EC number 3.4.21.4 | ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| 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
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