1jvp: Difference between revisions

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[[Image:1jvp.~~gif~~|left|200px]]

[[Image:1jvp.png|left|200px]]

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~~'''~~Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365~~'''~~

===Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365===

~~==Overview==~~

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~~A 5~~-~~aryl~~-~~1H-pyrazole molecular scaffold was designed~~ to ~~ligate~~ the ~~ATP binding site of cyclin dependent kinase 2~~ (~~CDK2)~~ on the basis of crystallographic information. A search of the compound collection of Novartis using this scaffold as substructure query led to the identification of PKF049-365 as a representative of a new class of inhibitors of the cell cycle kinases CDK1/~~2. The three-dimensional structure of CDK2 in complex with PKF049-365 was subsequently determined by protein crystallography and refined to 1~~.~~53 A resolution~~. ~~The X-ray analysis confirmed the binding mode expected from the design hypothesis. In addition~~, ~~it revealed an alternative binding orientation involving a second tautomeric form of the inhibitor that was not envisaged during~~ the ~~design stage~~.

The line below this paragraph, {{ABSTRACT_PUBMED_11755359}}, adds the Publication Abstract to the page

(as it appears on PubMed at http://www.pubmed.gov), where 11755359 is the PubMed ID number.

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==About this Structure==

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[[Category: Enzyme inhibitor]]

[[Category: Protein kinase]]

''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on ~~Fri May~~ 2 21:59:03 2008''

''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 1 21:01:11 2008''

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-[[Image:1jvp.gif|left|200px]]
+{{Seed}}
+[[Image:1jvp.png|left|200px]]
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 {{STRUCTURE_1jvp|  PDB=1jvp  |  SCENE=  }}
-'''Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365'''
+===Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365===
-==Overview==
+<!--
-A 5-aryl-1H-pyrazole molecular scaffold was designed to ligate the ATP binding site of cyclin dependent kinase 2 (CDK2) on the basis of crystallographic information. A search of the compound collection of Novartis using this scaffold as substructure query led to the identification of PKF049-365 as a representative of a new class of inhibitors of the cell cycle kinases CDK1/2. The three-dimensional structure of CDK2 in complex with PKF049-365 was subsequently determined by protein crystallography and refined to 1.53 A resolution. The X-ray analysis confirmed the binding mode expected from the design hypothesis. In addition, it revealed an alternative binding orientation involving a second tautomeric form of the inhibitor that was not envisaged during the design stage.
+The line below this paragraph, {{ABSTRACT_PUBMED_11755359}}, adds the Publication Abstract to the page
+(as it appears on PubMed at http://www.pubmed.gov), where 11755359 is the PubMed ID number.
+-->
+{{ABSTRACT_PUBMED_11755359}}
 ==About this Structure==
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 [[Category: Enzyme inhibitor]]
 [[Category: Protein kinase]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May  2 21:59:03 2008''
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul  1 21:01:11 2008''