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Chlorine in PDB 6tlv: Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole

Enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole

All present enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole:
2.7.11.1;

Protein crystallography data

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole, PDB code: 6tlv 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) 36.47 / 1.67
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.782, 128.782, 60.910, 90.00, 90.00, 90.00
R / Rfree (%) 14.4 / 17.3

Other elements in 6tlv:

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole also contains other interesting chemical elements:

Bromine (Br) 3 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 5-Bromobenzotriazole (pdb code 6tlv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole, PDB code: 6tlv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6tlv

Go back to Chlorine Binding Sites List in 6tlv
Chlorine binding site 1 out of 3 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole


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 5-Bromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:40.3
occ:1.00
 O A:HOH808 3.1 63.9 1.0
O A:HOH767 3.2 46.6 0.5
N A:HIS160 3.3 27.9 0.5
N A:HIS160 3.3 26.5 0.5
CD2 A:HIS160 3.5 39.7 0.5
CD A:PRO159 3.5 25.8 1.0
NZ A:LYS122 3.5 51.2 0.5
CB A:HIS160 3.5 28.4 0.5
CB A:HIS160 3.7 32.8 0.5
O A:HOH1053 3.8 50.9 1.0
N A:PRO159 3.8 24.5 1.0
CG A:HIS160 3.8 37.4 0.5
CD A:LYS122 3.9 44.9 0.5
CD A:LYS158 3.9 28.9 1.0
CD A:LYS122 3.9 47.1 0.5
CB A:LYS158 3.9 24.8 1.0
CB A:PRO159 3.9 27.4 1.0
CG A:LYS158 4.0 26.3 1.0
CG A:PRO159 4.0 27.8 1.0
CA A:HIS160 4.1 26.9 0.5
CA A:HIS160 4.1 29.3 0.5
CE A:LYS122 4.1 50.4 0.5
C A:PRO159 4.2 26.5 1.0
CA A:PRO159 4.2 26.3 1.0
CE2 A:PHE197 4.3 24.5 1.0
C A:LYS158 4.4 23.7 1.0
NZ A:LYS122 4.4 49.6 0.5
CE A:LYS122 4.5 47.8 0.5
CG A:LYS122 4.5 45.1 0.5
CG A:LYS122 4.6 43.2 0.5
O A:HOH856 4.6 43.6 1.0
NE2 A:HIS160 4.6 40.5 0.5
CZ A:PHE197 4.7 23.4 1.0
CA A:LYS158 4.7 23.9 1.0
CE A:LYS158 4.7 32.2 1.0
CG A:HIS160 4.8 29.3 0.5
CB A:LYS122 4.8 41.4 0.5
O A:HOH665 4.9 45.4 0.5
CB A:LYS122 4.9 43.0 0.5

Chlorine binding site 2 out of 3 in 6tlv

Go back to Chlorine Binding Sites List in 6tlv
Chlorine binding site 2 out of 3 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole


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 5-Bromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:44.9
occ:1.00
 O A:HOH895 2.7 41.8 0.5
N A:ARG280 3.2 28.9 1.0
NH1 A:ARG280 3.3 29.5 1.0
CG A:ARG280 3.5 27.6 1.0
O A:HOH1012 3.6 67.5 1.0
CB A:ARG280 3.7 28.0 1.0
O A:HOH544 3.8 53.4 1.0
CD A:ARG280 3.8 27.7 1.0
NE A:ARG283 4.0 43.4 0.5
CA A:LYS279 4.0 29.2 1.0
NH2 A:ARG283 4.0 45.9 0.5
CA A:ARG280 4.1 28.2 1.0
C A:LYS279 4.1 29.5 1.0
O A:ARG278 4.1 29.9 1.0
CZ A:ARG280 4.4 28.2 1.0
CZ A:ARG283 4.4 44.6 0.5
NE A:ARG280 4.5 27.4 1.0
CD A:LYS279 4.8 33.2 1.0
CB A:LYS279 4.9 30.3 1.0
C A:ARG278 5.0 29.7 1.0
CD A:ARG283 5.0 42.1 0.5
N A:LYS279 5.0 28.2 1.0

Chlorine binding site 3 out of 3 in 6tlv

Go back to Chlorine Binding Sites List in 6tlv
Chlorine binding site 3 out of 3 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5-Bromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:50.1
occ:1.00
 O A:HOH745 2.7 57.5 1.0
N A:HIS234 3.1 25.8 1.0
O A:HOH674 3.2 32.9 1.0
O A:PHE232 3.5 26.9 1.0
O A:HOH917 3.7 43.8 1.0
NH1 A:ARG244 3.8 41.5 1.0
CB A:ARG244 3.8 28.7 1.0
CD A:ARG244 3.8 33.9 1.0
NZ A:LYS229 3.8 43.2 1.0
CB A:HIS234 3.9 29.5 1.0
CA A:PHE233 3.9 24.2 1.0
CG A:ARG244 4.0 31.6 1.0
CA A:HIS234 4.0 27.8 1.0
O A:HOH688 4.0 37.5 1.0
C A:PHE233 4.0 25.4 1.0
O A:HOH1070 4.0 53.7 1.0
C A:PHE232 4.4 24.6 1.0
C A:HIS234 4.5 29.2 1.0
O A:HIS234 4.5 29.6 1.0
N A:PHE233 4.6 23.9 1.0
O A:HOH1037 4.6 61.6 1.0
CZ A:ARG244 4.6 41.6 1.0
NE A:ARG244 4.6 36.6 1.0
CE A:LYS229 4.7 41.4 1.0
CA A:ARG244 4.8 28.5 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 15:29:01 2024

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