2v0d
From Proteopedia
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| - | [[Image:2v0d.gif|left|200px]]<br /><applet load="2v0d" size=" | + | [[Image:2v0d.gif|left|200px]]<br /><applet load="2v0d" size="350" color="white" frame="true" align="right" spinBox="true" |
caption="2v0d, resolution 2.2Å" /> | caption="2v0d, resolution 2.2Å" /> | ||
'''CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR'''<br /> | '''CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR'''<br /> | ||
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==About this Structure== | ==About this Structure== | ||
| - | 2V0D 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 CL and C53 as [http://en.wikipedia.org/wiki/ligands ligands]. Known structural/functional Site: <scene name='pdbsite=AC1:C53 Binding Site For Chain A'>AC1</scene>. Full crystallographic information is available from [http:// | + | 2V0D 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=CL:'>CL</scene> and <scene name='pdbligand=C53:'>C53</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Known structural/functional Site: <scene name='pdbsite=AC1:C53 Binding Site For Chain A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2V0D OCA]. |
==Reference== | ==Reference== | ||
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[[Category: transferase]] | [[Category: transferase]] | ||
| - | ''Page seeded by [http:// | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Jan 23 14:38:39 2008'' |
Revision as of 12:38, 23 January 2008
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CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR
Overview
Virtual screening against a pCDK2/cyclin A crystal structure led to the, identification of a potent and novel CDK2 inhibitor, which exhibited an, unusual mode of interaction with the kinase binding motif. With the aid of, X-ray crystallography and modelling, a medicinal chemistry strategy was, implemented to probe the interactions seen in the crystal structure and to, establish SAR. A fragment-based approach was also considered but a, different, more conventional, binding mode was observed. Compound, selectivity against GSK-3beta was improved using a rational design, strategy, with crystallographic verification of the CDK2 binding mode.
About this Structure
2V0D is a Single protein structure of sequence from Homo sapiens with and as ligands. Known structural/functional Site: . Full crystallographic information is available from OCA.
Reference
Discovery of a potent CDK2 inhibitor with a novel binding mode, using virtual screening and initial, structure-guided lead scoping., Richardson CM, Nunns CL, Williamson DS, Parratt MJ, Dokurno P, Howes R, Borgognoni J, Drysdale MJ, Finch H, Hubbard RE, Jackson PS, Kierstan P, Lentzen G, Moore JD, Murray JB, Simmonite H, Surgenor AE, Torrance CJ, Bioorg Med Chem Lett. 2007 Jul 15;17(14):3880-5. Epub 2007 May 6. PMID:17570665
Page seeded by OCA on Wed Jan 23 14:38:39 2008
Categories: Homo sapiens | Single protein | Dokurno, P. | Murray, J.B. | Richardson, C.M. | Surgenor, A.E. | C53 | CL | Atp-binding | Cdk2 | Cell cycle | Cell division | Cyclin | Kinase | Mitosis | Nucleotide- binding | Nucleotide-binding | Phosphorylation | Serine/threonine-protein kinase | Thiazolidinone ligand | Transferase
