1jvp: Difference between revisions
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[[Image:1jvp.gif|left|200px]] | [[Image:1jvp.gif|left|200px]] | ||
'''Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365''' | {{Structure | ||
|PDB= 1jvp |SIZE=350|CAPTION= <scene name='initialview01'>1jvp</scene>, resolution 1.53Å | |||
|SITE= | |||
|LIGAND= <scene name='pdbligand=LIG:3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE'>LIG</scene> | |||
|ACTIVITY= [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] | |||
|GENE= | |||
}} | |||
'''Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
1JVP is a [ | 1JVP 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=1JVP OCA]. | ||
==Reference== | ==Reference== | ||
Structure-based design and protein X-ray analysis of a protein kinase inhibitor., Furet P, Meyer T, Strauss A, Raccuglia S, Rondeau JM, Bioorg Med Chem Lett. 2002 Jan 21;12(2):221-4. PMID:[http:// | Structure-based design and protein X-ray analysis of a protein kinase inhibitor., Furet P, Meyer T, Strauss A, Raccuglia S, Rondeau JM, Bioorg Med Chem Lett. 2002 Jan 21;12(2):221-4. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/11755359 11755359] | ||
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
[[Category: Non-specific serine/threonine protein kinase]] | [[Category: Non-specific serine/threonine protein kinase]] | ||
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[[Category: cell division]] | [[Category: cell division]] | ||
[[Category: drug design]] | [[Category: drug design]] | ||
[[Category: enzyme | [[Category: enzyme inhibitor]] | ||
[[Category: protein kinase]] | [[Category: protein kinase]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 12:09:10 2008'' | ||
Revision as of 10:09, 20 March 2008
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| 1jvp, resolution 1.53Å | |||||||||||||
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| Ligands: | LIG | ||||||||||||
| Activity: | Non-specific serine/threonine protein kinase, with EC number 2.7.11.1 | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
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.
About this Structure
1JVP is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Structure-based design and protein X-ray analysis of a protein kinase inhibitor., Furet P, Meyer T, Strauss A, Raccuglia S, Rondeau JM, Bioorg Med Chem Lett. 2002 Jan 21;12(2):221-4. PMID:11755359
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