3bgp: Difference between revisions

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[[Image:3bgp.gif|left|200px]]
[[Image:3bgp.gif|left|200px]]


{{Structure
<!--
|PDB= 3bgp |SIZE=350|CAPTION= <scene name='initialview01'>3bgp</scene>, resolution 2.800&Aring;
The line below this paragraph, containing "STRUCTURE_3bgp", creates the "Structure Box" on the page.
|SITE=
You may change the PDB parameter (which sets the PDB file loaded into the applet)
|LIGAND= <scene name='pdbligand=SEP:PHOSPHOSERINE'>SEP</scene>, <scene name='pdbligand=VX1:4-[3-(4-CHLOROPHENYL)-2,1-BENZISOXAZOL-5-YL]PYRIMIDIN-2-AMINE'>VX1</scene>
or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
|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>
or leave the SCENE parameter empty for the default display.
|GENE= PIM1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
-->
|DOMAIN=
{{STRUCTURE_3bgp| PDB=3bgp  | SCENE= }}  
|RELATEDENTRY=[[3bgq|3BGQ]], [[3bgz|3BGZ]]
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3bgp FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3bgp OCA], [http://www.ebi.ac.uk/pdbsum/3bgp PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=3bgp RCSB]</span>
}}


'''Human Pim-1 complexed with a benzoisoxazole inhibitor VX1'''
'''Human Pim-1 complexed with a benzoisoxazole inhibitor VX1'''


==Overview==
To supplement the hits from a high throughput screen, docking was performed against Pim-1 kinase. Glide docking was augmented with a filter to require traditional or aromatic CH..O hydrogen bonds to the kinase hinge. Four diverse actives, of 96 molecules assayed, had K(i) values between 0.091 and 4.5 microM. This gives a 14-fold enrichment over the earlier HTS run, and the two crystal structures solved confirmed the binding modes predicted by docking.


==About this Structure==
==About this Structure==
3BGP 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=3BGP OCA].  
3BGP 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=3BGP OCA].  
==Reference==
Docking study yields four novel inhibitors of the protooncogene Pim-1 kinase., Pierce AC, Jacobs M, Stuver-Moody C, J Med Chem. 2008 Mar 27;51(6):1972-5. Epub 2008 Feb 22. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/18290603 18290603]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Single protein]]
[[Category: Single protein]]
[[Category: Jacobs, M D.]]
[[Category: Jacobs, M D.]]
[[Category: alternative initiation]]
[[Category: Alternative initiation]]
[[Category: atp-binding]]
[[Category: Atp-binding]]
[[Category: cytoplasm]]
[[Category: Cytoplasm]]
[[Category: kinase inhibitor phosphorylation]]
[[Category: Kinase inhibitor phosphorylation]]
[[Category: manganese]]
[[Category: Manganese]]
[[Category: membrane]]
[[Category: Membrane]]
[[Category: metal-binding]]
[[Category: Metal-binding]]
[[Category: nucleotide-binding]]
[[Category: Nucleotide-binding]]
[[Category: nucleus]]
[[Category: Nucleus]]
[[Category: phosphoprotein]]
[[Category: Phosphoprotein]]
[[Category: proto-oncogene]]
[[Category: Proto-oncogene]]
[[Category: serine/threonine-protein kinase]]
[[Category: Serine/threonine-protein kinase]]
[[Category: transferase]]
[[Category: Transferase]]
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Apr 30 13:38:41 2008''
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:26:05 2008''

Revision as of 10:38, 30 April 2008

File:3bgp.gif

Template:STRUCTURE 3bgp

Human Pim-1 complexed with a benzoisoxazole inhibitor VX1


Overview

To supplement the hits from a high throughput screen, docking was performed against Pim-1 kinase. Glide docking was augmented with a filter to require traditional or aromatic CH..O hydrogen bonds to the kinase hinge. Four diverse actives, of 96 molecules assayed, had K(i) values between 0.091 and 4.5 microM. This gives a 14-fold enrichment over the earlier HTS run, and the two crystal structures solved confirmed the binding modes predicted by docking.

About this Structure

3BGP is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Docking study yields four novel inhibitors of the protooncogene Pim-1 kinase., Pierce AC, Jacobs M, Stuver-Moody C, J Med Chem. 2008 Mar 27;51(6):1972-5. Epub 2008 Feb 22. PMID:18290603 Page seeded by OCA on Wed Apr 30 13:38:41 2008

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