2v0d: Difference between revisions

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==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.

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==

Line 14:

[[Category: Single protein]]

[[Category: Dokurno, P.]]

[[Category: Murray, J.B.]]

[[Category: Murray, J B.]]

[[Category: Richardson, C.M.]]

[[Category: Richardson, C M.]]

[[Category: Surgenor, A.E.]]

[[Category: Surgenor, A E.]]

[[Category: C53]]

[[Category: CL]]

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[[Category: transferase]]

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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:52:05 2008''

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@@ Line 4: / Line 4: @@
 ==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.
+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==
@@ Line 14: / Line 14: @@
 [[Category: Single protein]]
 [[Category: Dokurno, P.]]
-[[Category: Murray, J.B.]]
+[[Category: Murray, J B.]]
-[[Category: Richardson, C.M.]]
+[[Category: Richardson, C M.]]
-[[Category: Surgenor, A.E.]]
+[[Category: Surgenor, A E.]]
 [[Category: C53]]
 [[Category: CL]]
@@ Line 33: / Line 33: @@
 [[Category: transferase]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Feb  3 10:49:01 2008''
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:52:05 2008''