H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) AT PH 8.5

Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes.

Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2.

Thermodynamics parameters for binding of halogenated benzotriazole inhibitors of human protein kinase CK2alpha.

Thermodynamic parameters for binding of some halogenated inhibitors of human protein kinase CK2.

A competition between hydrophobic and electrostatic interactions in protein-ligand systems. Binding of heterogeneously halogenated benzotriazoles by the catalytic subunit of human protein kinase CK2.

MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKR
EIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPH
NVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYD
QLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAME
HPYFYTVVKDQARMGSSSMPGGSTPVSSANMMSGISSVPTPSPLGPLAGSPVIAAANPLGMPVPAAAGAQQLEHHHHHH

20 mM sodium formate, 20 mM ammonium acetate, 20 mM sodium citrate tribasic dihydrate, 20 mM sodium potassium tartrate tetrahydrate, 20 mM sodium oxamate, 20% polyethylene glycol 550 monomethyl ester, 10% polyethylene glycol 20 000, and 0.1 M buffering solution of Tris/BICINE pH 8.5

European Communitys Seventh Framework Programme

HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR DIBROMOBENZOTRIAZOLE (5,6-DBBt) AT PH 7.5

HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE (tBBT) AT PH 7.5

HYDROGEN ATOMS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED HAVE BEEN REPORTED. THE RELATIVE OCCUPANCIES OF THE LIGAND POSES AND STATICALLY DISORDERED RESIDUES HAVE BEEN ASSIGNED TENTATIVELY. THE DENSITY FOR THE SECOND CONFORMATION OF THE HINGE REGION OF THE PROTEIN (RESIDUES 116-128) IS LARGELY MISSING. THIS REGION WAS BUILT TENTATIVELY BASED ON THE STRUCTURE DETERMINED AT PH 7.5 BUT ITS LOCATION IS UNCERTAIN. THE ION IDENTITY HAS BEEN ASSIGNED TENTATIVELY. THERE ARE A FEW DENSITY CLUSTERS THAT MAY CORRESPOND TO SOLVENT MOLECULES BUT UNAMBIGUOUS DISTINCTION BETWEEN VARIOUS BUFFER COMPONENTS WAS NOT STRAIGHTFORWARD AND THUS THE WATER MOLECULES WERE RETAINED IN THE FINAL MODEL.

CK2, CASEIN KINASE 2, INHIBITOR, BROMO-BENZOTRIAZOLE, HALOGEN BOND, TRANSFERASE-INHIBITOR COMPLEX, TRANSFERASE

MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKR
EIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPH
NVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYD
QLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAME
HPYFYTVVKDQARMGSSSMPGGSTPVSSANMMSGISSVPTPSPLGPLAGSPVIAAANPLGMPVPAAAGAQQ