2r3f

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[[Image:2r3f.jpg|left|200px]]
[[Image:2r3f.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 2r3f |SIZE=350|CAPTION= <scene name='initialview01'>2r3f</scene>, resolution 1.50&Aring;
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The line below this paragraph, containing "STRUCTURE_2r3f", creates the "Structure Box" on the page.
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|SITE= <scene name='pdbsite=AC1:Ace+Binding+Site+For+Residue+A+0'>AC1</scene> and <scene name='pdbsite=AC2:Sc8+Binding+Site+For+Residue+A+501'>AC2</scene>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=SC8:5-(2,3-DICHLOROPHENYL)-N-(PYRIDIN-4-YLMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE'>SC8</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Cyclin-dependent_kinase Cyclin-dependent kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.22 2.7.11.22] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE= CDK2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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-->
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|DOMAIN=
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{{STRUCTURE_2r3f| PDB=2r3f | SCENE= }}
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|RELATEDENTRY=[[2r3g|2R3G]], [[2r3h|2R3H]], [[2r3i|2R3I]], [[2r3j|2R3J]], [[2r3k|2R3K]], [[2r3l|2R3L]], [[2r3m|2R3M]], [[2r3n|2R3N]], [[2r3o|2R3O]], [[2r3p|2R3P]], [[2r3q|2R3Q]], [[2r3r|2R3R]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2r3f FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2r3f OCA], [http://www.ebi.ac.uk/pdbsum/2r3f PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2r3f RCSB]</span>
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}}
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'''Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor'''
'''Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor'''
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[[Category: Hruza, A W.]]
[[Category: Hruza, A W.]]
[[Category: Madison, V M.]]
[[Category: Madison, V M.]]
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[[Category: atp-binding]]
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[[Category: Atp-binding]]
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[[Category: cancer]]
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[[Category: Cancer]]
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[[Category: cell cycle]]
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[[Category: Cell cycle]]
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[[Category: cell division]]
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[[Category: Cell division]]
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[[Category: cyclin-dependent kinase]]
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[[Category: Cyclin-dependent kinase]]
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[[Category: inhibition]]
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[[Category: Inhibition]]
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[[Category: mitosis]]
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[[Category: Mitosis]]
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[[Category: nucleotide-binding]]
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[[Category: Nucleotide-binding]]
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[[Category: phosphorylation]]
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[[Category: Phosphorylation]]
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[[Category: polymorphism]]
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[[Category: Polymorphism]]
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[[Category: serine/threonine-protein kinase]]
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[[Category: Serine/threonine-protein kinase]]
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[[Category: transferase]]
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[[Category: Transferase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 16:10:34 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:56:08 2008''
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Revision as of 13:10, 4 May 2008

Image:2r3f.jpg

Template:STRUCTURE 2r3f

Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor


Overview

CDK2 inhibitors containing the related bicyclic heterocycles pyrazolopyrimidines and imidazopyrazines were discovered through high-throughput screening. Crystal structures of inhibitors with these bicyclic cores and two more related ones show that all but one have a common binding mode featuring two hydrogen bonds (H-bonds) to the backbone of the kinase hinge region. Even though ab initio computations indicated that the imidazopyrazine core would bind more tightly to the hinge, pyrazolopyrimidines gain an advantage in potency through participation of N4 in an H-bond network involving two catalytic residues and bridging water molecules. Further insight into inhibitor/CDK2 interactions was gained from analysis of additional crystal structures. Significant gains in potency were obtained by optimizing the fit of hydrophobic substituents to the gatekeeper region of the ATP binding site. The most potent inhibitors have good selectivity. (c) 2007 Wiley Periodicals, Inc. Biopolymers, 2007.

About this Structure

2R3F is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Structure-guided discovery of cyclin-dependent kinase inhibitors., Fischmann TO, Hruza A, Duca JS, Ramanathan L, Mayhood T, Windsor WT, Le HV, Guzi TJ, Dwyer MP, Paruch K, Doll RJ, Lees E, Parry D, Seghezzi W, Madison V, Biopolymers. 2007 Oct 15;. PMID:17937404 Page seeded by OCA on Sun May 4 16:10:34 2008

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