1w7h

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[[Image:1w7h.gif|left|200px]]
[[Image:1w7h.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 1w7h |SIZE=350|CAPTION= <scene name='initialview01'>1w7h</scene>, resolution 2.214&Aring;
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The line below this paragraph, containing "STRUCTURE_1w7h", creates the "Structure Box" on the page.
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|SITE= <scene name='pdbsite=AC1:3ip+Binding+Site+For+Chain+A'>AC1</scene>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=3IP:3-(BENZYLOXY)PYRIDIN-2-AMINE'>3IP</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_1w7h| PDB=1w7h | SCENE= }}
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1w7h FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1w7h OCA], [http://www.ebi.ac.uk/pdbsum/1w7h PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1w7h RCSB]</span>
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}}
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'''P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE INHIBITOR'''
'''P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE INHIBITOR'''
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[[Category: Gill, A.]]
[[Category: Gill, A.]]
[[Category: Jhoti, H.]]
[[Category: Jhoti, H.]]
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[[Category: inhibitor complex]]
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[[Category: Inhibitor complex]]
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[[Category: kinase]]
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[[Category: Kinase]]
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[[Category: p38]]
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[[Category: P38]]
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[[Category: phosphorylation]]
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[[Category: Phosphorylation]]
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[[Category: serine/threonine-protein kinase]]
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[[Category: Serine/threonine-protein kinase]]
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[[Category: transferase]]
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[[Category: Transferase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 13:15:50 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 00:32:15 2008''
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Revision as of 10:15, 3 May 2008

Image:1w7h.gif

Template:STRUCTURE 1w7h

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. 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 Sat May 3 13:15:50 2008

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