1wbu
From Proteopedia
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| - | [[Image:1wbu.gif|left|200px]]<br /> | + | [[Image:1wbu.gif|left|200px]]<br /><applet load="1wbu" size="450" color="white" frame="true" align="right" spinBox="true" |
| - | <applet load="1wbu" size="450" color="white" frame="true" align="right" spinBox="true" | + | |
caption="1wbu, resolution 1.9Å" /> | caption="1wbu, resolution 1.9Å" /> | ||
'''FRAGMENT BASED LEAD DISCOVERY USING CRYSTALLOGRAPHY'''<br /> | '''FRAGMENT BASED LEAD DISCOVERY USING CRYSTALLOGRAPHY'''<br /> | ||
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==About this Structure== | ==About this Structure== | ||
| - | 1WBU 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 WBU as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/Pancreatic_ribonuclease Pancreatic ribonuclease], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.27.5 3.1.27.5] | + | 1WBU 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 WBU as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/Pancreatic_ribonuclease Pancreatic ribonuclease], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.27.5 3.1.27.5] Known structural/functional Site: <scene name='pdbsite=AC1:Wbu Binding Site For Chain B'>AC1</scene>. Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=1WBU OCA]. |
==Reference== | ==Reference== | ||
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[[Category: ribonuclease]] | [[Category: ribonuclease]] | ||
| - | ''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Dec 18 18:37:43 2007'' |
Revision as of 16:27, 18 December 2007
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FRAGMENT BASED LEAD DISCOVERY USING CRYSTALLOGRAPHY
Overview
Fragment screening offers an alternative to traditional screening for, discovering new leads in drug discovery programs. This paper describes a, fragment screening methodology based on high throughput X-ray, crystallography. The method is illustrated against five proteins (p38 MAP, kinase, CDK2, thrombin, ribonuclease A, and PTP1B). The fragments, identified have weak potency (>100 microM) but are efficient binders, relative to their size and may therefore represent suitable starting, points for evolution to good quality lead compounds. The examples, illustrate that a range of molecular interactions (i.e., lipophilic, charge-charge, neutral hydrogen bonds) can drive fragment binding and also, that fragments can induce protein movement. We believe that the method has, great potential for the discovery of novel lead compounds against a range, of targets, and the companion paper illustrates how lead compounds have, been identified for p38 MAP kinase starting from fragments such as those, described in this paper.
About this Structure
1WBU is a Single protein structure of sequence from Bos taurus with WBU as ligand. Active as Pancreatic ribonuclease, with EC number 3.1.27.5 Known structural/functional Site: . Full crystallographic information is available from OCA.
Reference
Fragment-based lead discovery using X-ray crystallography., Hartshorn MJ, Murray CW, Cleasby A, Frederickson M, Tickle IJ, Jhoti H, J Med Chem. 2005 Jan 27;48(2):403-13. PMID:15658854
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