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Bromine in PDB 7a2h: Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine

Enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine

All present enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine, PDB code: 7a2h was solved by K.Niefind, D.Lindenblatt, C.Toelzer, M.Bretner, K.Chojnacki, M.Wielechowska, P.Winska, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.82 / 1.01
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.826, 47.604, 50.486, 67.15, 89.52, 89.29
R / Rfree (%) 14.3 / 15

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine (pdb code 7a2h). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine, PDB code: 7a2h:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 7a2h

Go back to Bromine Binding Sites List in 7a2h
Bromine binding site 1 out of 3 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:18.5
occ:0.61
 BR3 A:QX2401 0.0 18.5 0.6
C06 A:QX2401 1.9 13.5 0.6
H12 A:EDO403 2.7 31.1 1.0
N05 A:QX2401 2.8 12.5 0.6
C08 A:QX2401 2.8 12.2 0.6
BR2 A:QX2401 3.2 13.7 0.6
O2 A:EDO403 3.3 17.6 1.0
HG12 A:ILE96 3.3 12.7 1.0
HD2 A:PHE114 3.4 13.4 1.0
HB2 A:PHE114 3.4 12.7 1.0
C1 A:EDO403 3.5 25.9 1.0
CD2 A:PHE114 3.5 11.1 1.0
HG11 A:VAL67 3.6 15.8 1.0
HB A:ILE175 3.6 10.6 1.0
O1 A:EDO403 3.7 27.9 1.0
CG A:PHE114 3.7 10.2 1.0
HG21 A:ILE175 3.7 12.1 1.0
HG12 A:VAL67 3.8 15.8 1.0
HB3 A:PHE114 3.8 12.7 1.0
C2 A:EDO403 3.9 22.5 1.0
CB A:PHE114 3.9 10.5 1.0
HO1 A:EDO403 3.9 33.5 1.0
HB A:VAL67 3.9 14.9 1.0
HG22 A:ILE175 4.0 12.1 1.0
C04 A:QX2401 4.0 12.4 0.6
HO2 A:EDO403 4.1 21.2 1.0
CG1 A:VAL67 4.1 13.2 1.0
C10 A:QX2401 4.1 11.8 0.6
HD12 A:ILE175 4.1 11.4 1.0
CE2 A:PHE114 4.1 11.8 1.0
CG2 A:ILE175 4.2 10.1 1.0
CG1 A:ILE96 4.3 10.6 1.0
H21 A:EDO403 4.3 27.0 1.0
HD11 A:ILE96 4.3 13.4 1.0
HD13 A:ILE175 4.3 11.4 1.0
CB A:ILE175 4.3 8.8 1.0
H11 A:EDO403 4.4 31.1 1.0
HE2 A:PHE114 4.4 14.2 1.0
HG11 A:VAL54 4.4 18.8 1.0
CD1 A:PHE114 4.5 10.7 1.0
CB A:VAL67 4.5 12.4 1.0
HG21 A:ILE96 4.5 13.3 1.0
C12 A:QX2401 4.6 12.1 0.6
HD13 A:ILE96 4.7 13.4 1.0
CD1 A:ILE175 4.7 9.5 1.0
CD1 A:ILE96 4.7 11.1 1.0
HG21 A:VAL67 4.7 15.5 1.0
HG13 A:ILE96 4.7 12.7 1.0
H A:ASP176 4.7 11.3 1.0
H22 A:EDO403 4.8 27.0 1.0
CZ A:PHE114 4.8 12.2 1.0
HG13 A:VAL54 4.9 18.8 1.0
HB2 A:LYS69 4.9 15.4 1.0
HD1 A:PHE114 4.9 12.9 1.0
HG13 A:VAL67 5.0 15.8 1.0
CE1 A:PHE114 5.0 11.8 1.0

Bromine binding site 2 out of 3 in 7a2h

Go back to Bromine Binding Sites List in 7a2h
Bromine binding site 2 out of 3 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:13.7
occ:0.61
 BR2 A:QX2401 0.0 13.7 0.6
C08 A:QX2401 1.9 12.2 0.6
C06 A:QX2401 2.9 13.5 0.6
HD11 A:ILE96 2.9 13.4 1.0
C10 A:QX2401 2.9 11.8 0.6
HG21 A:VAL67 2.9 15.5 1.0
O A:GLU115 3.0 12.8 1.0
BR3 A:QX2401 3.2 18.5 0.6
BR1 A:QX2401 3.3 13.3 0.6
HB A:VAL67 3.4 14.9 1.0
H A:ILE117 3.7 16.2 1.0
HD13 A:ILE96 3.7 13.4 1.0
CD1 A:ILE96 3.7 11.1 1.0
CG2 A:VAL67 3.7 12.9 1.0
HA A:TYR116 3.7 15.3 1.0
HG12 A:ILE117 3.8 20.9 1.0
HG11 A:VAL67 3.8 15.8 1.0
HG23 A:VAL67 3.8 15.5 1.0
HG12 A:ILE96 3.9 12.7 1.0
CB A:VAL67 3.9 12.4 1.0
HB2 A:PHE114 4.0 12.7 1.0
HG21 A:ILE175 4.0 12.1 1.0
HB A:ILE117 4.0 19.6 1.0
HB3 A:PHE114 4.0 12.7 1.0
HG3 A:MET164 4.1 18.9 1.0
N05 A:QX2401 4.1 12.5 0.6
C12 A:QX2401 4.2 12.1 0.6
N A:ILE117 4.2 13.5 1.0
C A:GLU115 4.2 11.7 1.0
HG13 A:ILE117 4.3 20.9 1.0
CG1 A:ILE96 4.3 10.6 1.0
CG1 A:VAL67 4.3 13.2 1.0
CG1 A:ILE117 4.4 17.4 1.0
HD12 A:ILE96 4.4 13.4 1.0
CB A:PHE114 4.5 10.5 1.0
CA A:TYR116 4.5 12.7 1.0
HG22 A:ILE175 4.5 12.1 1.0
HG22 A:VAL67 4.5 15.5 1.0
C04 A:QX2401 4.6 12.4 0.6
CB A:ILE117 4.6 16.3 1.0
C A:TYR116 4.7 13.7 1.0
CG2 A:ILE175 4.7 10.1 1.0
HG12 A:VAL67 4.7 15.8 1.0
HG13 A:ILE96 4.7 12.7 1.0
HG3 A:GLU115 4.8 17.4 1.0
N A:TYR116 4.8 12.2 1.0

Bromine binding site 3 out of 3 in 7a2h

Go back to Bromine Binding Sites List in 7a2h
Bromine binding site 3 out of 3 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Imidazo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:13.3
occ:0.61
 BR1 A:QX2401 0.0 13.3 0.6
C10 A:QX2401 1.9 11.8 0.6
C08 A:QX2401 2.9 12.2 0.6
C12 A:QX2401 2.9 12.1 0.6
O A:ILE117 3.0 14.4 1.0
H011 A:QX2401 3.2 15.8 0.6
H A:ILE117 3.2 16.2 1.0
HG21 A:VAL67 3.3 15.5 1.0
BR2 A:QX2401 3.3 13.7 0.6
HB A:ILE117 3.3 19.6 1.0
N01 A:QX2401 3.4 13.2 0.6
O A:HOH674 3.5 32.4 1.0
HD13 A:LEU46 3.7 21.0 1.0
O A:HOH557 3.7 47.2 1.0
HG3 A:MET164 3.9 18.9 1.0
SD A:MET164 4.0 17.4 1.0
C A:ILE117 4.0 14.2 1.0
N A:ILE117 4.0 13.5 1.0
HB2 A:ASN119 4.0 22.1 1.0
C06 A:QX2401 4.2 13.5 0.6
C04 A:QX2401 4.2 12.4 0.6
CB A:ILE117 4.2 16.3 1.0
CG2 A:VAL67 4.2 12.9 1.0
CA A:ILE117 4.3 14.5 1.0
CD1 A:LEU46 4.4 17.4 1.0
H A:ASN119 4.4 18.8 1.0
HG22 A:VAL67 4.4 15.5 1.0
CG A:MET164 4.4 15.7 1.0
HG23 A:VAL67 4.5 15.5 1.0
HD11 A:LEU46 4.5 21.0 1.0
HD12 A:LEU46 4.6 21.0 1.0
HA A:TYR116 4.6 15.3 1.0
HB3 A:ASN119 4.6 22.1 1.0
HD1 A:TYR116 4.6 19.3 1.0
HG11 A:VAL67 4.7 15.8 1.0
N05 A:QX2401 4.7 12.5 0.6
C02 A:QX2401 4.7 13.6 0.6
HB3 A:MET164 4.7 15.8 1.0
CB A:ASN119 4.8 18.4 1.0
HE1 A:TYR116 4.8 21.1 1.0
HG12 A:ILE117 4.9 20.9 1.0
CD1 A:TYR116 4.9 16.1 1.0
HG22 A:ILE117 4.9 20.6 1.0
CE1 A:TYR116 4.9 17.6 1.0

Reference:

K.Chojnacki, D.Lindenblatt, P.Winska, M.Wielechowska, C.Toelzer, K.Niefind, M.Bretner. Synthesis, Biological Properties and Structural Study of New Halogenated Azolo[4,5-B]Pyridines As Inhibitors of CK2 Kinase Bioorg.Chem. 2020.
ISSN: ISSN 0045-2068
DOI: 10.1016/J.BIOORG.2020.104502
Page generated: Thu Jul 11 03:22:28 2024

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