Atomistry » Chlorine » PDB 6tdg-6tly » 6tls
Atomistry »
  Chlorine »
    PDB 6tdg-6tly »
      6tls »

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

Go back to Chlorine Binding Sites List in 6tls
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

Go back to Chlorine Binding Sites List in 6tls
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

Go back to Chlorine Binding Sites List in 6tls
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

Go back to Chlorine Binding Sites List in 6tls
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

Go back to Chlorine Binding Sites List in 6tls
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

Go back to Chlorine Binding Sites List in 6tls
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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy