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1wbo

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Revision as of 16:05, 11 April 2018

fragment based p38 inhibitors

Structural highlights

1wbo is a 1 chain structure with sequence from Human. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:
Related:	1a9u, 1bl6, 1bl7, 1bmk, 1di9, 1ian, 1kv1, 1kv2, 1m7q, 1ouk, 1ouy, 1ove, 1oz1, 1r39, 1r3c, 1w7h, 1w82, 1w83, 1w84, 1wbn, 1wfc
Activity:	Transferase, with EC number 2.7.11.8, 2.7.11.9, 2.7.11.10, 2.7.11.11, 2.7.11.12, 2.7.11.13, 2.7.11.21, 2.7.11.22, 2.7.11.24, 2.7.11.25, 2.7.11.30 and 2.7.12.1 2.7.11.1, 2.7.11.8, 2.7.11.9, 2.7.11.10, 2.7.11.11, 2.7.11.12, 2.7.11.13, 2.7.11.21, 2.7.11.22, 2.7.11.24, 2.7.11.25, 2.7.11.30 and 2.7.12.1
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Evolutionary Conservation

Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.

Publication Abstract from PubMed

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.

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^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Hartshorn MJ, Murray CW, Cleasby A, Frederickson M, Tickle IJ, Jhoti H. Fragment-based lead discovery using X-ray crystallography. J Med Chem. 2005 Jan 27;48(2):403-13. PMID:15658854 doi:http://dx.doi.org/10.1021/jm0495778

1 Structural highlights
2 Evolutionary Conservation
3 Publication Abstract from PubMed
4 See Also
5 References

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/1wbo"

@@ Line 1: / Line 1: @@
-==FRAGMENT BASED P38 INHIBITORS==
+==fragment based p38 inhibitors==
 <StructureSection load='1wbo' size='340' side='right' caption='[[1wbo]], [[Resolution|resolution]] 2.16&Aring;' scene=''>
 == Structural highlights ==
@@ Line 6: / Line 7: @@
 <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1a9u|1a9u]], [[1bl6|1bl6]], [[1bl7|1bl7]], [[1bmk|1bmk]], [[1di9|1di9]], [[1ian|1ian]], [[1kv1|1kv1]], [[1kv2|1kv2]], [[1m7q|1m7q]], [[1ouk|1ouk]], [[1ouy|1ouy]], [[1ove|1ove]], [[1oz1|1oz1]], [[1r39|1r39]], [[1r3c|1r3c]], [[1w7h|1w7h]], [[1w82|1w82]], [[1w83|1w83]], [[1w84|1w84]], [[1wbn|1wbn]], [[1wfc|1wfc]]</td></tr>
 <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Transferase Transferase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1, 2.7.11.8, 2.7.11.9, 2.7.11.10, 2.7.11.11, 2.7.11.12, 2.7.11.13, 2.7.11.21, 2.7.11.22, 2.7.11.24, 2.7.11.25, 2.7.11.30 and 2.7.12.1 2.7.11.1, 2.7.11.8, 2.7.11.9, 2.7.11.10, 2.7.11.11, 2.7.11.12, 2.7.11.13, 2.7.11.21, 2.7.11.22, 2.7.11.24, 2.7.11.25, 2.7.11.30 and 2.7.12.1] </span></td></tr>
-<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1wbo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1wbo OCA], [http://pdbe.org/1wbo PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=1wbo RCSB], [http://www.ebi.ac.uk/pdbsum/1wbo PDBsum]</span></td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1wbo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1wbo OCA], [http://pdbe.org/1wbo PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=1wbo RCSB], [http://www.ebi.ac.uk/pdbsum/1wbo PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=1wbo ProSAT]</span></td></tr>
 </table>
 == Evolutionary Conservation ==
@@ Line 12: / Line 13: @@
 Check<jmol>
   <jmolCheckbox>
-    <scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/wb/1wbo_consurf.spt"</scriptWhenChecked>
+    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/wb/1wbo_consurf.spt"</scriptWhenChecked>
     <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
     <text>to colour the structure by Evolutionary Conservation</text>

1wbo

From Proteopedia

Revision as of 16:05, 11 April 2018

fragment based p38 inhibitors

Structural highlights

Evolutionary Conservation

Publication Abstract from PubMed

See Also

References

Contents

Proteopedia Page Contributors and Editors (what is this?)

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