1eb2
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TRYPSIN INHIBITOR COMPLEX (BPO)
OverviewOverview
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 StructureAbout this Structure
1EB2 is a [Single protein] structure of sequence from [Bos taurus] with SO4, CA and BPO as [ligands]. Active as [Trypsin], with EC number [3.4.21.4]. Structure known Active Site: CA. Full crystallographic information is available from [OCA].
ReferenceReference
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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