1w7h
From Proteopedia
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| - | [[Image:1w7h.gif|left|200px]]<br /><applet load="1w7h" size=" | + | [[Image:1w7h.gif|left|200px]]<br /><applet load="1w7h" size="350" color="white" frame="true" align="right" spinBox="true" |
caption="1w7h, resolution 2.214Å" /> | caption="1w7h, resolution 2.214Å" /> | ||
'''P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE INHIBITOR'''<br /> | '''P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE INHIBITOR'''<br /> | ||
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==About this Structure== | ==About this Structure== | ||
| - | 1W7H is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with 3IP as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Known structural/functional Site: <scene name='pdbsite=AC1:3ip Binding Site For Chain A'>AC1</scene>. Full crystallographic information is available from [http:// | + | 1W7H is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=3IP:'>3IP</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Known structural/functional Site: <scene name='pdbsite=AC1:3ip+Binding+Site+For+Chain+A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1W7H OCA]. |
==Reference== | ==Reference== | ||
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[[Category: transferase]] | [[Category: transferase]] | ||
| - | ''Page seeded by [http:// | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Feb 3 10:20:14 2008'' |
Revision as of 08:20, 3 February 2008
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P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE INHIBITOR
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
1W7H is a Single protein structure of sequence from Homo sapiens with as ligand. Active as Transferred entry: 2.7.11.1, with EC number 2.7.1.37 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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