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Chlorine in PDB 6tll: Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt)

Enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt)

All present enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt):
2.7.11.1;

Protein crystallography data

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt), PDB code: 6tll was solved by H.Czapinska, A.Piasecka, M.Winiewska-Szajewska, M.Bochtler, J.Poznanski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.05 / 1.88
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.431, 127.431, 61.031, 90.00, 90.00, 90.00
R / Rfree (%) 16 / 18.7

Other elements in 6tll:

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt) also contains other interesting chemical elements:

Bromine (Br) 20 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt) (pdb code 6tll). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt), PDB code: 6tll:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6tll

Go back to Chlorine Binding Sites List in 6tll
Chlorine binding site 1 out of 2 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:40.4
occ:0.50
 O A:HOH542 0.8 66.0 0.5
ND1 A:HIS160 2.9 48.9 0.5
N A:HIS160 3.2 39.6 0.5
N A:HIS160 3.2 39.3 0.5
CB A:HIS160 3.4 44.1 0.5
CB A:HIS160 3.5 43.5 0.5
CG A:HIS160 3.5 47.0 0.5
CD A:PRO159 3.6 37.3 1.0
CD A:LYS158 3.7 41.7 1.0
N A:PRO159 3.8 36.8 1.0
CD A:LYS122 3.9 58.9 0.6
CA A:HIS160 3.9 41.5 0.5
O A:HOH901 3.9 60.5 1.0
CA A:HIS160 3.9 41.2 0.5
CG A:LYS158 3.9 38.8 1.0
CB A:LYS158 3.9 37.3 1.0
CB A:PRO159 3.9 39.2 1.0
CZ A:PHE121 3.9 71.8 0.4
CE1 A:HIS160 4.0 50.9 0.5
C A:PRO159 4.1 38.2 1.0
CA A:PRO159 4.2 37.5 1.0
CG A:PRO159 4.2 38.7 1.0
CE1 A:PHE121 4.2 71.6 0.4
C A:LYS158 4.3 36.1 1.0
NZ A:LYS122 4.5 61.8 0.6
CE A:LYS158 4.5 43.2 1.0
CE2 A:PHE197 4.5 36.5 1.0
CE2 A:PHE121 4.6 71.5 0.4
CG A:LYS122 4.6 57.5 0.6
CD2 A:HIS160 4.6 49.5 0.5
CE A:LYS122 4.7 61.1 0.6
CA A:LYS158 4.7 35.6 1.0
CB A:LYS122 4.8 55.1 0.6
CG A:HIS160 4.8 45.1 0.5
CZ A:PHE197 4.9 37.1 1.0
NE2 A:HIS160 4.9 51.4 0.5
NZ A:LYS158 4.9 45.7 1.0
O A:HOH872 4.9 57.4 1.0

Chlorine binding site 2 out of 2 in 6tll

Go back to Chlorine Binding Sites List in 6tll
Chlorine binding site 2 out of 2 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbbt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:60.9
occ:1.00
 O A:HOH788 2.7 50.7 0.5
O A:HOH773 2.9 48.2 1.0
O A:HOH719 3.1 64.5 0.5
N A:ARG280 3.2 41.4 1.0
NH1 A:ARG280 3.4 41.5 1.0
O A:HOH556 3.4 63.2 1.0
CG A:ARG280 3.5 41.3 1.0
CB A:ARG280 3.7 41.6 1.0
NE A:ARG283 3.7 55.8 0.5
CD A:ARG280 3.8 42.0 1.0
NH1 A:ARG283 3.9 57.6 0.5
CA A:LYS279 4.0 41.6 1.0
C A:LYS279 4.0 41.8 1.0
CA A:ARG280 4.1 41.2 1.0
O A:ARG278 4.2 42.2 1.0
CZ A:ARG283 4.2 56.6 0.5
CZ A:ARG280 4.4 41.4 1.0
NE A:ARG280 4.6 41.4 1.0
CD A:ARG283 4.7 54.4 0.5
CD A:LYS279 4.8 44.3 1.0
CB A:LYS279 4.8 42.5 1.0
CG A:ARG283 4.9 53.6 0.5
N A:LYS279 4.9 40.8 1.0
C A:ARG278 5.0 41.6 1.0
O A:ARG280 5.0 42.4 1.0

Reference:

H.Czapinska, A.Piasecka, M.Winiewska-Szajewska, M.Bochtler, J.Poznanski. Binding of Bromobenzotriazoles By the Catalytic Subunit of Human Protein Kinase CK2: Structural and Thermodynamics Studies. To Be Published.
Page generated: Mon Jul 29 15:27:51 2024

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