1zoh
From Proteopedia
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| - | [[Image:1zoh.gif|left|200px]] | + | [[Image:1zoh.gif|left|200px]] |
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| - | '''Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors''' | + | {{Structure |
| + | |PDB= 1zoh |SIZE=350|CAPTION= <scene name='initialview01'>1zoh</scene>, resolution 1.81Å | ||
| + | |SITE= | ||
| + | |LIGAND= <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=K44:5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE'>K44</scene> and <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</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= ACK2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=4577 Zea mays]) | ||
| + | }} | ||
| + | |||
| + | '''Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors''' | ||
| + | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
| - | 1ZOH is a [ | + | 1ZOH is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Zea_mays Zea mays]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ZOH OCA]. |
==Reference== | ==Reference== | ||
| - | Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole., Battistutta R, Mazzorana M, Sarno S, Kazimierczuk Z, Zanotti G, Pinna LA, Chem Biol. 2005 Nov;12(11):1211-9. PMID:[http:// | + | Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole., Battistutta R, Mazzorana M, Sarno S, Kazimierczuk Z, Zanotti G, Pinna LA, Chem Biol. 2005 Nov;12(11):1211-9. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16298300 16298300] |
[[Category: Non-specific serine/threonine protein kinase]] | [[Category: Non-specific serine/threonine protein kinase]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
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[[Category: K44]] | [[Category: K44]] | ||
[[Category: NA]] | [[Category: NA]] | ||
| - | [[Category: | + | [[Category: inhibitor]] |
[[Category: pharmacophore]] | [[Category: pharmacophore]] | ||
[[Category: protein kinase ck2]] | [[Category: protein kinase ck2]] | ||
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[[Category: tetrabromo-benzimidazole]] | [[Category: tetrabromo-benzimidazole]] | ||
| - | ''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 15:37:59 2008'' |
Revision as of 13:38, 20 March 2008
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| , resolution 1.81Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , , and | ||||||
| Gene: | ACK2 (Zea mays) | ||||||
| Activity: | Non-specific serine/threonine protein kinase, with EC number 2.7.11.1 | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors
Overview
CK2 is a very pleiotropic protein kinase whose high constitutive activity is suspected to cooperate to neoplasia. Here, the crystal structure of the complexes between CK2 and three selective tetrabromo-benzimidazole derivatives inhibiting CK2 with Ki values between 40 and 400 nM are presented. The ligands bind to the CK2 active site in a different way with respect to the parent compound TBB. They enter more deeply into the cavity, establishing halogen bonds with the backbone of Glu114 and Val116 in the hinge region. A detailed analysis of the interactions highlights a major role of the hydrophobic effect in establishing the rank of potency within this class of inhibitors and shows that polar interactions are responsible for the different orientation of the molecules in the active site.
About this Structure
1ZOH is a Single protein structure of sequence from Zea mays. Full crystallographic information is available from OCA.
Reference
Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole., Battistutta R, Mazzorana M, Sarno S, Kazimierczuk Z, Zanotti G, Pinna LA, Chem Biol. 2005 Nov;12(11):1211-9. PMID:16298300
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