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Bromine 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:

Chlorine (Cl) 6 atoms
Sodium (Na) 1 atom

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 6 binding sites of Bromine where determined in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,6-Dibromobenzotriazole, PDB code: 6tls:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 6tls

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Bromine 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 Bromine with other atoms in the Br 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:Br401

b:43.4
occ:0.70
BR1 A:NL2401 0.0 43.4 0.7
N8 A:NL2401 0.7 33.9 0.3
N9 A:NL2401 1.5 33.8 0.3
C7 A:NL2401 1.7 32.1 0.3
C4 A:NL2401 1.9 35.3 0.7
N5 A:NL2401 2.4 33.3 0.3
C6 A:NL2401 2.5 33.1 0.3
C3 A:NL2401 2.8 30.2 0.3
C1 A:NL2401 2.8 36.6 0.7
C6 A:NL2401 2.9 33.9 0.7
NE A:ARG47 3.2 35.7 0.4
O A:HOH871 3.2 46.6 0.7
O A:HOH881 3.4 59.2 0.6
N5 A:NL2401 3.4 31.1 0.7
CD A:ARG47 3.5 36.8 0.4
CZ A:ARG47 3.6 35.1 0.4
CD1 A:ILE174 3.6 25.4 1.0
O A:HOH564 3.7 41.5 0.7
O A:HOH781 3.8 51.6 0.6
C4 A:NL2401 3.8 32.9 0.3
CG1 A:VAL53 3.9 33.5 1.0
NH2 A:ARG47 4.0 34.2 0.4
CG A:ARG47 4.0 37.6 0.4
C2 A:NL2401 4.0 28.7 0.3
O A:HOH873 4.0 51.9 0.6
CE A:MET163 4.1 39.5 1.0
CG2 A:VAL53 4.1 35.3 1.0
C2 A:NL2401 4.1 37.3 0.7
C7 A:NL2401 4.2 33.1 0.7
NH1 A:ARG47 4.2 35.4 0.4
O A:HOH916 4.2 54.9 0.6
O A:HOH502 4.3 50.9 1.0
CB A:VAL53 4.4 34.5 1.0
C1 A:NL2401 4.4 30.7 0.3
N9 A:NL2401 4.7 29.4 0.7
C3 A:NL2401 4.7 36.0 0.7

Bromine binding site 2 out of 6 in 6tls

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Bromine 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 Bromine with other atoms in the Br 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:Br401

b:41.5
occ:0.30
BR1 A:NL2401 0.0 41.5 0.3
N8 A:NL2401 0.4 31.7 0.7
N9 A:NL2401 1.4 29.4 0.7
C7 A:NL2401 1.6 33.1 0.7
C4 A:NL2401 1.9 32.9 0.3
N5 A:NL2401 2.3 31.1 0.7
C6 A:NL2401 2.4 33.9 0.7
O A:HOH754 2.7 23.2 0.7
C3 A:NL2401 2.7 36.0 0.7
C1 A:NL2401 2.8 30.7 0.3
C6 A:NL2401 2.8 33.1 0.3
N A:ASP175 3.0 21.9 1.0
O A:HOH754 3.2 21.1 0.3
CA A:ASP175 3.3 22.3 1.0
N5 A:NL2401 3.3 33.3 0.3
NZ A:LYS68 3.5 31.2 1.0
C4 A:NL2401 3.7 35.3 0.7
CZ A:PHE113 3.9 22.9 1.0
C2 A:NL2401 3.9 37.3 0.7
C2 A:NL2401 4.0 28.7 0.3
CB A:ASP175 4.1 24.3 1.0
C7 A:NL2401 4.1 32.1 0.3
CD A:LYS68 4.1 31.8 1.0
CE2 A:PHE113 4.1 23.4 1.0
CB A:ILE174 4.1 23.0 1.0
C A:ILE174 4.2 21.0 1.0
CE A:LYS68 4.2 33.1 1.0
C1 A:NL2401 4.3 36.6 0.7
CA A:ILE174 4.4 21.7 1.0
CE1 A:PHE113 4.5 22.6 1.0
N A:TRP176 4.5 21.4 1.0
C A:ASP175 4.5 21.5 1.0
OE2 A:GLU81 4.5 26.3 1.0
CG A:ASP175 4.6 27.1 1.0
C3 A:NL2401 4.6 30.2 0.3
N9 A:NL2401 4.6 33.8 0.3
OD1 A:ASP175 4.6 27.2 1.0
O A:HOH564 4.8 41.5 0.7
CD2 A:PHE113 4.8 23.2 1.0
CD1 A:ILE174 4.9 25.4 1.0
CG1 A:ILE174 4.9 23.5 1.0
N8 A:NL2401 5.0 33.9 0.3

Bromine binding site 3 out of 6 in 6tls

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Bromine 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 Bromine with other atoms in the Br 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:Br401

b:59.1
occ:0.70
BR2 A:NL2401 0.0 59.1 0.7
BR2 A:NL2401 0.2 22.5 0.3
C2 A:NL2401 1.9 37.3 0.7
C2 A:NL2401 1.9 28.7 0.3
C1 A:NL2401 2.8 30.7 0.3
C1 A:NL2401 2.8 36.6 0.7
C3 A:NL2401 2.8 36.0 0.7
C3 A:NL2401 2.9 30.2 0.3
CD1 A:ILE95 3.3 26.9 1.0
CG1 A:ILE95 3.5 26.0 1.0
CG2 A:VAL116 3.6 43.9 1.0
CB A:PHE113 3.7 22.9 1.0
O A:GLU114 3.9 28.8 0.4
CB A:VAL66 4.0 27.6 1.0
CG A:PHE113 4.0 22.5 1.0
CG1 A:VAL66 4.1 28.2 1.0
C4 A:NL2401 4.1 32.9 0.3
CG2 A:VAL66 4.1 28.7 1.0
C7 A:NL2401 4.1 33.1 0.7
C4 A:NL2401 4.1 35.3 0.7
O A:GLU114 4.2 30.7 0.6
C7 A:NL2401 4.2 32.1 0.3
CD2 A:PHE113 4.3 23.2 1.0
CG2 A:ILE174 4.5 24.4 1.0
C6 A:NL2401 4.7 33.9 0.7
C6 A:NL2401 4.7 33.1 0.3
CD1 A:PHE113 4.7 22.8 1.0
CB A:VAL116 4.7 43.8 1.0
CG1 A:VAL116 4.7 45.6 1.0
CB A:ILE95 4.9 24.3 1.0
O A:HOH700 4.9 27.4 0.6
N A:VAL116 4.9 38.8 1.0

Bromine binding site 4 out of 6 in 6tls

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Bromine 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 Bromine with other atoms in the Br 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:Br401

b:22.5
occ:0.30
BR2 A:NL2401 0.0 22.5 0.3
BR2 A:NL2401 0.2 59.1 0.7
C2 A:NL2401 1.8 37.3 0.7
C2 A:NL2401 1.9 28.7 0.3
C1 A:NL2401 2.8 36.6 0.7
C1 A:NL2401 2.8 30.7 0.3
C3 A:NL2401 2.8 30.2 0.3
C3 A:NL2401 2.8 36.0 0.7
CD1 A:ILE95 3.5 26.9 1.0
CG2 A:VAL116 3.6 43.9 1.0
CG1 A:ILE95 3.7 26.0 1.0
CB A:PHE113 3.7 22.9 1.0
CB A:VAL66 3.8 27.6 1.0
CG1 A:VAL66 3.9 28.2 1.0
O A:GLU114 3.9 28.8 0.4
CG2 A:VAL66 4.0 28.7 1.0
CG A:PHE113 4.0 22.5 1.0
C4 A:NL2401 4.1 32.9 0.3
C4 A:NL2401 4.1 35.3 0.7
C7 A:NL2401 4.1 32.1 0.3
C7 A:NL2401 4.1 33.1 0.7
O A:GLU114 4.2 30.7 0.6
CD2 A:PHE113 4.3 23.2 1.0
C6 A:NL2401 4.6 33.1 0.3
C6 A:NL2401 4.6 33.9 0.7
CG2 A:ILE174 4.7 24.4 1.0
CD1 A:PHE113 4.8 22.8 1.0
CB A:VAL116 4.8 43.8 1.0
CG1 A:VAL116 4.8 45.6 1.0
N A:VAL116 4.9 38.8 1.0

Bromine binding site 5 out of 6 in 6tls

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Bromine 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 Bromine with other atoms in the Br 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:Br402

b:54.8
occ:0.40
BR1 A:NL2402 0.0 54.8 0.4
C4 A:NL2402 1.9 54.5 0.4
NE2 A:GLN36 2.1 39.7 0.6
O A:HOH921 2.5 41.7 0.6
C1 A:NL2402 2.8 54.0 0.4
C6 A:NL2402 2.9 54.6 0.4
O A:THR108 3.0 47.6 1.0
CD A:GLN36 3.2 38.6 0.6
N5 A:NL2402 3.4 55.3 0.4
OE1 A:GLN36 3.4 47.8 0.4
OE1 A:GLN36 3.6 39.8 0.6
CB A:ASP103 3.6 52.6 0.5
CB A:ASP103 3.7 53.0 0.5
CG2 A:ILE69 3.8 37.6 0.6
CB A:ALA110 3.8 32.0 1.0
N A:ASP103 3.9 49.6 0.5
N A:ASP103 3.9 49.5 0.5
C A:THR108 3.9 49.3 1.0
CB A:THR108 4.0 55.1 1.0
O A:HOH912 4.0 44.7 0.6
CD1 A:ILE69 4.0 36.2 0.4
CG2 A:ILE69 4.1 37.1 0.4
C2 A:NL2402 4.2 54.2 0.4
C7 A:NL2402 4.2 54.5 0.4
CG1 A:ILE69 4.2 36.9 0.6
CA A:ASP103 4.3 53.0 0.5
CA A:ASP103 4.3 52.8 0.5
CG2 A:THR108 4.3 55.2 1.0
CD1 A:ILE69 4.3 37.8 0.6
CD A:GLN36 4.4 46.8 0.4
O A:PRO109 4.4 36.7 1.0
C A:PRO109 4.4 36.8 1.0
CA A:THR108 4.5 54.0 1.0
CG A:GLN36 4.5 37.4 0.6
CB A:ILE69 4.5 37.0 0.6
N A:ALA110 4.6 32.5 1.0
OD2 A:ASP103 4.6 53.9 0.5
N9 A:NL2402 4.7 55.1 0.4
C3 A:NL2402 4.7 54.5 0.4
CG A:ASP103 4.7 54.3 0.5
CG A:ASP103 4.7 53.7 0.5
N A:PRO109 4.8 45.5 1.0
CA A:ALA110 4.8 31.4 1.0
NE2 A:GLN36 4.8 47.9 0.4
C A:LYS102 4.8 47.5 1.0
CB A:GLN36 4.8 36.7 0.6
N A:THR108 5.0 56.9 1.0
OG A:SER106 5.0 69.7 1.0
CA A:PRO109 5.0 41.5 1.0
CG1 A:ILE69 5.0 36.2 0.4
CB A:ILE69 5.0 36.4 0.4

Bromine binding site 6 out of 6 in 6tls

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Bromine 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 Bromine with other atoms in the Br 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:Br402

b:55.2
occ:0.40
BR2 A:NL2402 0.0 55.2 0.4
C2 A:NL2402 1.9 54.2 0.4
CG A:GLN36 2.0 37.4 0.6
CD A:GLN36 2.7 38.6 0.6
C1 A:NL2402 2.8 54.0 0.4
C3 A:NL2402 2.9 54.5 0.4
OE1 A:GLN36 3.1 39.8 0.6
CB A:GLN36 3.3 36.7 0.6
CG A:GLN36 3.4 45.6 0.4
O A:GLN36 3.5 35.0 0.6
CB A:TYR39 3.6 32.6 0.4
NE2 A:GLN36 3.7 39.7 0.6
O A:HOH853 3.7 50.9 0.6
CB A:TYR39 3.7 32.8 0.6
CA A:GLN36 3.7 34.7 0.6
CG1 A:VAL67 3.7 28.5 1.0
CG2 A:VAL67 3.9 27.3 1.0
CG2 A:VAL101 3.9 35.5 1.0
CD2 A:TYR39 3.9 32.2 0.6
CD A:GLN36 4.0 46.8 0.4
CG A:TYR39 4.1 32.3 0.6
C A:GLN36 4.1 34.9 0.6
C4 A:NL2402 4.1 54.5 0.4
C7 A:NL2402 4.2 54.5 0.4
CD2 A:TYR39 4.2 31.6 0.4
CG A:TYR39 4.3 31.9 0.4
O A:TYR39 4.4 34.6 0.4
CB A:VAL67 4.4 27.0 1.0
O A:GLN36 4.5 41.8 0.4
OE1 A:GLN36 4.5 47.8 0.4
CD2 A:LEU41 4.6 33.1 1.0
NE2 A:GLN36 4.6 47.9 0.4
C6 A:NL2402 4.7 54.6 0.4
CB A:GLN36 4.7 43.9 0.4
CG2 A:VAL112 4.8 25.9 1.0
CA A:TYR39 4.8 33.3 0.4
CA A:TYR39 4.9 33.1 0.6
CA A:GLN36 4.9 42.8 0.4
C A:TYR39 4.9 33.9 0.4
CE2 A:TYR39 5.0 31.9 0.6
CB A:ALA110 5.0 32.0 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: Thu Jul 11 02:45:11 2024

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