1wcc
From Proteopedia
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| - | [[Image:1wcc.gif|left|200px]] | + | [[Image:1wcc.gif|left|200px]] |
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| - | '''SCREENING FOR FRAGMENT BINDING BY X-RAY CRYSTALLOGRAPHY''' | + | {{Structure |
| + | |PDB= 1wcc |SIZE=350|CAPTION= <scene name='initialview01'>1wcc</scene>, resolution 2.20Å | ||
| + | |SITE= <scene name='pdbsite=AC1:Cig+Binding+Site+For+Chain+A'>AC1</scene> | ||
| + | |LIGAND= <scene name='pdbligand=CIG:2-AMINO-6-CHLOROPYRAZINE'>CIG</scene> | ||
| + | |ACTIVITY= [http://en.wikipedia.org/wiki/Transferred_entry:_2.7.11.1 Transferred entry: 2.7.11.1], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.37 2.7.1.37] | ||
| + | |GENE= | ||
| + | }} | ||
| + | |||
| + | '''SCREENING FOR FRAGMENT BINDING BY X-RAY CRYSTALLOGRAPHY''' | ||
| + | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
| - | 1WCC is a [ | + | 1WCC is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1WCC OCA]. |
==Reference== | ==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:[http:// | + | 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:[http://www.ncbi.nlm.nih.gov/pubmed/15658854 15658854] |
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
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[[Category: transferase]] | [[Category: transferase]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 14:55:08 2008'' |
Revision as of 12:55, 20 March 2008
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| , resolution 2.20Å | |||||||
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| Sites: | |||||||
| Ligands: | |||||||
| Activity: | Transferred entry: 2.7.11.1, with EC number 2.7.1.37 | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
SCREENING FOR FRAGMENT BINDING BY X-RAY 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
1WCC is a Single protein structure of sequence from Homo sapiens. 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
Page seeded by OCA on Thu Mar 20 14:55:08 2008
