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TitleCompetition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes.
Journal, issue, pagesSci Rep, Vol. 12, Page 18964-18964, Year 2022
Publish dateDec 8, 2021 (structure data deposition date)
AuthorsWiniewska-Szajewska, M. / Czapinska, H. / Kaus-Drobek, M. / Fricke, A. / Mieczkowska, K. / Dadlez, M. / Bochtler, M. / Poznanski, J.
External linksSci Rep / PubMed:36347916
MethodsX-ray diffraction
Resolution2.27 - 2.58 Å
Structure data

PDB-7qgb:
H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 6.5
Method: X-RAY DIFFRACTION / Resolution: 2.58 Å

PDB-7qgc:
H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 5.5
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

PDB-7qgd:
H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 8.5
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7qge:
H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) AT PH 8.5
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

Chemicals

ChemComp-7M0:
5,6-DIBROMOBENZOTRIAZOLE

ChemComp-HOH:
WATER

ChemComp-FLC:
CITRATE ANION

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-CL:
Unknown entry

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-TBS:
4,5,6,7-TETRABROMOBENZOTRIAZOLE

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / CK2 / CASEIN KINASE 2 / INHIBITOR / BROMO-BENZOTRIAZOLE / HALOGEN BOND / TRANSFERASE-INHIBITOR COMPLEX

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