2e2b

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|PDB= 2e2b |SIZE=350|CAPTION= <scene name='initialview01'>2e2b</scene>, resolution 2.2&Aring;
|PDB= 2e2b |SIZE=350|CAPTION= <scene name='initialview01'>2e2b</scene>, resolution 2.2&Aring;
|SITE=
|SITE=
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|LIGAND= <scene name='pdbligand=406:N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL)BENZAMIDE'>406</scene>
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|LIGAND= <scene name='pdbligand=406:N-[3-(4,5&#39;-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL)BENZAMIDE'>406</scene>
|ACTIVITY= [http://en.wikipedia.org/wiki/Non-specific_protein-tyrosine_kinase Non-specific protein-tyrosine kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.10.2 2.7.10.2]
|ACTIVITY= [http://en.wikipedia.org/wiki/Non-specific_protein-tyrosine_kinase Non-specific protein-tyrosine kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.10.2 2.7.10.2]
|GENE=
|GENE=
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[[Category: kinase]]
[[Category: kinase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:34:21 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 23 14:58:46 2008''

Revision as of 12:58, 23 March 2008

Image:2e2b.jpg


PDB ID 2e2b

Drag the structure with the mouse to rotate
, resolution 2.2Å
Ligands:
Activity: Non-specific protein-tyrosine kinase, with EC number 2.7.10.2
Coordinates: save as pdb, mmCIF, xml



Crystal structure of the c-Abl kinase domain in complex with INNO-406


Contents

Overview

To investigate why 3-substituted benzamide derivatives show dual inhibition of Abl and Lyn protein tyrosine kinases, we determined their inhibitory activities against Abl and Lyn, carried out molecular modeling, and conducted a structure-activity relationship study with the aid of a newly determined X-ray structure of the Abl/Lyn dual inhibitor INNO-406 (formerly known as NS-187) bound to human Abl. We found that this series of compounds interacted with both kinases in very similar ways, so that they can inhibit both kinases effectively.

Disease

Known diseases associated with this structure: Leukemia, Philadelphia chromosome-positive, resistant to imatinib OMIM:[189980]

About this Structure

2E2B is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Structural factors contributing to the Abl/Lyn dual inhibitory activity of 3-substituted benzamide derivatives., Horio T, Hamasaki T, Inoue T, Wakayama T, Itou S, Naito H, Asaki T, Hayase H, Niwa T, Bioorg Med Chem Lett. 2007 May 15;17(10):2712-7. Epub 2007 Mar 3. PMID:17376680

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