2btr: Difference between revisions

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Revision as of 17:06, 20 March 2008

File:2btr.gif

, resolution 1.85Å

Sites:

Ligands:

Activity:

Transferred entry: 2.7.11.1, with EC number 2.7.1.37

Coordinates:

save as pdb, mmCIF, xml

STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873

OverviewOverview

N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active (IC50=808 nM) in a high throughput screening (HTS) for CDK2 inhibitors. By exploiting crystal structures of several complexes between CDK2 and inhibitors and applying structure-based drug design (SBDD), we rapidly discovered a very potent and selective CDK2 inhibitor 4-[(5-isopropyl-1,3-thiazol-2-yl)amino] benzenesulfonamide (compound 4, IC50=20 nM). The syntheses, structure-based analog design, kinases inhibition data and X-ray crystallographic structures of CDK2/inhibitor complexes are reported.

About this StructureAbout this Structure

2BTR is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

ReferenceReference

Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors., Vulpetti A, Casale E, Roletto F, Amici R, Villa M, Pevarello P, J Mol Graph Model. 2006 Mar;24(5):341-8. Epub 2005 Nov 2. PMID:16260160

Page seeded by OCA on Thu Mar 20 16:06:37 2008

Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)

OCA

@@ Line 1: / Line 1: @@
-[[Image:2btr.gif|left|200px]]<br /><applet load="2btr" size="350" color="white" frame="true" align="right" spinBox="true"
+[[Image:2btr.gif|left|200px]]
-caption="2btr, resolution 1.85&Aring;" />
-'''STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873'''<br />
+ {{Structure
+|PDB= 2btr |SIZE=350|CAPTION= <scene name='initialview01'>2btr</scene>, resolution 1.85&Aring;
+|SITE= <scene name='pdbsite=AC1:U73+Binding+Site+For+Chain+A'>AC1</scene>
+|LIGAND= <scene name='pdbligand=U73:N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE'>U73</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=
+}}
+'''STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873'''
 ==Overview==
@@ Line 7: / Line 16: @@
 ==About this Structure==
-BTR 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=U73:'>U73</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:U73+Binding+Site+For+Chain+A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2BTR OCA].
+BTR 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=2BTR OCA].
 ==Reference==
-Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors., Vulpetti A, Casale E, Roletto F, Amici R, Villa M, Pevarello P, J Mol Graph Model. 2006 Mar;24(5):341-8. Epub 2005 Nov 2. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16260160 16260160]
+Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors., Vulpetti A, Casale E, Roletto F, Amici R, Villa M, Pevarello P, J Mol Graph Model. 2006 Mar;24(5):341-8. Epub 2005 Nov 2. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16260160 16260160]
 [[Category: Homo sapiens]]
 [[Category: Single protein]]
@@ Line 27: / Line 36: @@
 [[Category: transferase]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 16:41:32 2008''
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:06:37 2008''