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Chlorine in PDB 6tls: Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole

Enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole

All present enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole:
2.7.11.1;

Protein crystallography data

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole, PDB code: 6tls 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) 44.21 / 1.46
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.017, 128.017, 61.148, 90.00, 90.00, 90.00
R / Rfree (%) 15.4 / 17.3

Other elements in 6tls:

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole also contains other interesting chemical elements:

Bromine (Br) 6 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 4,6-Dibromobenzotriazole (pdb code 6tls). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole, PDB code: 6tls:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6tls

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Chlorine binding site 1 out of 6 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole


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 4,6-Dibromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:35.1
occ:0.80
 O A:HOH867 2.7 41.9 0.5
O A:HOH714 3.0 36.5 1.0
N A:ARG280 3.2 26.7 1.0
NH1 A:ARG280 3.3 26.1 1.0
O A:HOH540 3.4 54.6 1.0
CG A:ARG280 3.5 26.6 1.0
O A:HOH940 3.6 60.3 1.0
CB A:ARG280 3.7 26.9 1.0
CD A:ARG280 3.7 25.9 1.0
NE A:ARG283 3.7 40.7 0.5
NH2 A:ARG283 3.7 42.2 0.5
CA A:LYS279 4.0 27.5 1.0
CA A:ARG280 4.1 26.7 1.0
C A:LYS279 4.1 28.2 1.0
O A:ARG278 4.1 28.0 1.0
CZ A:ARG283 4.1 41.1 0.5
CZ A:ARG280 4.4 24.7 1.0
NE A:ARG280 4.5 25.3 1.0
CD A:ARG283 4.8 39.2 0.5
CD A:LYS279 4.8 29.8 1.0
CB A:LYS279 4.9 28.1 1.0
CG A:ARG283 4.9 37.6 0.5
C A:ARG278 5.0 27.8 1.0
N A:LYS279 5.0 27.0 1.0

Chlorine binding site 2 out of 6 in 6tls

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Chlorine binding site 2 out of 6 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole


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 4,6-Dibromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:31.8
occ:0.70
 ND1 A:HIS160 3.2 32.3 0.4
O A:HOH651 3.3 56.5 1.0
N A:HIS160 3.3 25.3 0.4
N A:HIS160 3.4 25.1 0.6
O A:HOH751 3.4 49.8 1.0
CB A:HIS160 3.5 29.2 0.6
CD A:PRO159 3.5 25.3 1.0
CG A:HIS160 3.5 30.7 0.4
O A:HOH968 3.6 51.2 1.0
CB A:HIS160 3.7 28.3 0.4
CD A:LYS122 3.8 38.4 0.4
N A:PRO159 3.8 23.4 1.0
CD A:LYS158 3.9 26.6 1.0
CB A:LYS158 3.9 22.9 1.0
NZ A:LYS122 3.9 39.6 0.4
CG A:LYS158 4.0 23.7 1.0
CE1 A:HIS160 4.0 33.4 0.4
CB A:PRO159 4.0 26.2 1.0
CA A:HIS160 4.0 26.6 0.6
CG A:PRO159 4.1 26.3 1.0
CA A:HIS160 4.1 26.3 0.4
CD A:LYS122 4.1 41.6 0.6
CE A:LYS122 4.2 39.4 0.4
C A:PRO159 4.2 24.7 1.0
CA A:PRO159 4.3 25.1 1.0
CE2 A:PHE197 4.4 24.9 1.0
CD2 A:HIS160 4.4 32.4 0.4
C A:LYS158 4.4 22.7 1.0
NZ A:LYS122 4.5 44.6 0.6
CG A:LYS122 4.5 40.0 0.6
NE2 A:HIS160 4.6 33.6 0.4
CG A:LYS122 4.6 38.0 0.4
CG A:HIS160 4.6 32.1 0.6
CE A:LYS158 4.7 29.0 1.0
CZ A:PHE197 4.7 24.9 1.0
CA A:LYS158 4.7 22.6 1.0
O A:HOH904 4.8 41.5 1.0
CB A:LYS122 4.8 38.8 0.6
CE A:LYS122 4.9 43.6 0.6
CB A:LYS122 4.9 37.5 0.4

Chlorine binding site 3 out of 6 in 6tls

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Chlorine binding site 3 out of 6 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole


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 4,6-Dibromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:46.1
occ:1.00
 O A:HOH713 2.6 41.3 0.5
N A:HIS234 3.1 26.5 1.0
O A:HOH616 3.1 34.1 1.0
NE A:ARG244 3.3 31.3 0.4
O A:PHE232 3.5 26.0 1.0
NH2 A:ARG244 3.7 32.4 0.4
CD A:ARG244 3.7 29.4 0.6
NZ A:LYS229 3.8 38.5 1.0
NH1 A:ARG244 3.8 32.3 0.6
CB A:ARG244 3.9 27.5 0.4
CB A:HIS234 3.9 29.1 1.0
CA A:PHE233 3.9 23.8 1.0
O A:HOH980 3.9 42.9 1.0
CB A:ARG244 3.9 27.1 0.6
CZ A:ARG244 3.9 32.3 0.4
CA A:HIS234 3.9 27.9 1.0
CG A:ARG244 4.0 28.5 0.6
C A:PHE233 4.0 24.7 1.0
O A:HOH652 4.0 37.1 1.0
CG A:ARG244 4.1 29.1 0.4
O A:HOH981 4.1 38.7 0.6
O A:HOH979 4.2 63.3 1.0
CD A:ARG244 4.2 30.3 0.4
C A:PHE232 4.4 24.1 1.0
C A:HIS234 4.4 28.7 1.0
O A:HIS234 4.5 30.1 1.0
N A:PHE233 4.6 23.4 1.0
NE A:ARG244 4.6 30.4 0.6
CE A:LYS229 4.6 37.2 1.0
CZ A:ARG244 4.7 31.4 0.6
CA A:ARG244 4.8 26.4 0.4
CA A:ARG244 4.8 26.2 0.6
O A:ARG244 4.9 25.1 0.4

Chlorine binding site 4 out of 6 in 6tls

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Chlorine binding site 4 out of 6 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole


Mono view


Stereo pair view

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

b:28.1
occ:0.50
 CL A:CL406 0.0 28.1 0.5
O A:HOH865 2.6 39.5 0.5
CL A:CL406 2.9 36.0 0.5
NH2 A:ARG155 3.1 23.5 1.0
N A:ASN189 3.1 27.3 0.5
N A:ASN189 3.1 27.3 0.5
O A:HOH796 3.4 47.2 1.0
CB A:ASN189 3.5 29.0 0.5
CB A:ASN189 3.6 29.1 0.5
O A:HOH876 3.6 29.7 0.5
CD1 A:TYR188 3.7 23.2 1.0
NH1 A:ARG155 3.8 23.2 1.0
CA A:TYR188 3.8 25.7 1.0
CB A:TYR188 3.9 23.8 1.0
CZ A:ARG155 3.9 22.4 1.0
CA A:ASN189 3.9 27.9 0.5
CA A:ASN189 3.9 27.9 0.5
C A:TYR188 4.0 26.6 1.0
CG A:GLU180 4.2 22.5 0.6
OE2 A:GLU180 4.3 26.3 0.6
CG A:TYR188 4.3 22.9 1.0
O A:ASN189 4.5 26.3 0.5
O A:ASN189 4.5 26.2 0.5
CG A:GLU180 4.6 24.5 0.4
CD A:GLU180 4.6 23.4 0.6
CE1 A:TYR188 4.8 22.6 1.0
C A:ASN189 4.8 27.1 0.5
C A:ASN189 4.8 27.1 0.5
OE1 A:GLU180 4.8 26.9 0.4
NH1 A:ARG80 4.9 27.4 1.0
OH A:TYR209 4.9 21.6 1.0
CG A:ASN189 4.9 30.1 0.5
CG A:ASN189 5.0 30.2 0.5

Chlorine binding site 5 out of 6 in 6tls

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Chlorine binding site 5 out of 6 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole


Mono view


Stereo pair view

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

b:36.0
occ:0.50
 CL A:CL406 0.0 36.0 0.5
O A:HOH876 0.9 29.7 0.5
CL A:CL406 2.9 28.1 0.5
NH1 A:ARG155 3.2 23.2 1.0
NH1 A:ARG80 3.2 27.4 1.0
O A:HOH805 3.4 54.2 1.0
CB A:ASN189 3.8 29.0 0.5
CB A:ASN189 3.9 29.1 0.5
CZ A:ARG155 4.1 22.4 1.0
NH2 A:ARG155 4.1 23.5 1.0
ND2 A:ASN189 4.1 31.6 0.5
O A:HOH865 4.2 39.5 0.5
CZ A:ARG80 4.2 27.1 1.0
NH2 A:ARG80 4.3 27.7 1.0
CG A:ASN189 4.5 30.1 0.5
ND2 A:ASN189 4.6 31.3 0.5
OE2 A:GLU180 4.7 26.3 0.6
CG A:ASN189 4.7 30.2 0.5
CG A:GLU180 4.8 22.5 0.6
CG1 A:VAL192 4.8 31.3 1.0

Chlorine binding site 6 out of 6 in 6tls

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Chlorine binding site 6 out of 6 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole


Mono view


Stereo pair view

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

b:37.8
occ:0.60
 N A:ASP130 2.9 30.6 1.0
O A:HOH974 3.0 56.7 1.0
O A:HOH596 3.0 40.7 1.0
O A:HOH790 3.2 34.3 1.0
CB A:THR129 3.5 34.2 1.0
CA A:THR129 3.6 33.9 1.0
CB A:ASP130 3.6 31.1 1.0
C A:THR129 3.7 31.8 1.0
CA A:ASP130 3.8 30.2 1.0
CD2 A:HIS291 3.9 34.6 1.0
CG2 A:THR129 4.1 36.0 1.0
O A:HIS291 4.3 34.6 1.0
CD2 A:LEU292 4.5 31.3 1.0
O A:HOH641 4.5 46.0 1.0
O A:HOH715 4.6 43.1 1.0
OG1 A:THR129 4.7 33.7 1.0
N A:TYR131 4.7 30.2 1.0
CG A:HIS291 4.8 34.6 1.0
C A:ASP130 4.9 29.8 1.0
NE2 A:HIS291 4.9 35.0 1.0
O A:THR129 4.9 30.6 1.0
O A:HOH1077 4.9 70.8 1.0
CB A:HIS291 5.0 34.9 1.0
N A:THR129 5.0 34.3 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 15:28:38 2024

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