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Bromine 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:

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

Bromine binding site 1 out of 3 in 6tlv

Go back to Bromine Binding Sites List in 6tlv
Bromine 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 Bromine with other atoms in the Br 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:Br401

b:35.5
occ:0.50
BR1 A:NKW401 0.0 35.5 0.5
C2 A:NKW401 1.8 28.1 0.5
C1 A:NKW401 1.9 30.0 0.5
C1 A:NKW401 2.8 28.3 0.5
C2 A:NKW401 2.8 29.2 0.5
C3 A:NKW401 2.8 26.4 0.5
C4 A:NKW401 2.9 28.2 0.5
BR1 A:NKW401 3.2 34.0 0.5
CD1 A:ILE95 3.4 27.9 1.0
CG2 A:VAL116 3.5 42.8 1.0
CG1 A:ILE95 3.5 26.4 1.0
CG1 A:VAL66 3.8 30.7 1.0
CB A:PHE113 3.8 23.9 1.0
CB A:VAL66 3.8 30.2 1.0
CG A:PHE113 4.1 23.2 1.0
C4 A:NKW401 4.1 27.8 0.5
C6 A:NKW401 4.1 27.8 0.5
O A:GLU114 4.1 30.2 0.5
C3 A:NKW401 4.1 28.6 0.5
C7 A:NKW401 4.1 26.5 0.5
CG2 A:VAL66 4.2 32.4 1.0
CD2 A:PHE113 4.3 23.3 1.0
O A:GLU114 4.4 28.6 0.5
CG2 A:ILE174 4.5 24.5 1.0
C6 A:NKW401 4.6 27.1 0.5
C7 A:NKW401 4.6 28.1 0.5
CB A:VAL116 4.8 42.2 1.0
CD1 A:PHE113 4.8 23.4 1.0
O A:HOH897 4.9 39.3 0.5
CB A:ILE95 4.9 24.7 1.0
CG1 A:VAL116 4.9 43.1 1.0

Bromine binding site 2 out of 3 in 6tlv

Go back to Bromine Binding Sites List in 6tlv
Bromine 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 Bromine with other atoms in the Br 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:Br401

b:34.0
occ:0.50
BR1 A:NKW401 0.0 34.0 0.5
C1 A:NKW401 1.9 28.3 0.5
C2 A:NKW401 2.0 29.2 0.5
O A:HOH897 2.0 39.3 0.5
C4 A:NKW401 2.8 27.8 0.5
C2 A:NKW401 2.9 28.1 0.5
C1 A:NKW401 2.9 30.0 0.5
C3 A:NKW401 2.9 28.6 0.5
BR1 A:NKW401 3.2 35.5 0.5
CE A:MET163 3.8 35.7 0.5
CG1 A:VAL66 3.9 30.7 1.0
CG2 A:VAL116 3.9 42.8 1.0
C6 A:NKW401 4.1 27.1 0.5
CE A:MET163 4.1 38.5 0.5
C3 A:NKW401 4.2 26.4 0.5
C4 A:NKW401 4.2 28.2 0.5
C7 A:NKW401 4.2 28.1 0.5
CG1 A:VAL53 4.2 33.9 1.0
CG A:MET163 4.3 33.0 0.5
SD A:MET163 4.4 36.5 0.5
CG A:MET163 4.4 33.4 0.5
CD1 A:LEU45 4.5 38.0 0.5
CD1 A:ILE174 4.5 25.6 1.0
CG2 A:VAL66 4.5 32.4 1.0
SD A:MET163 4.6 36.2 0.5
C7 A:NKW401 4.6 26.5 0.5
C6 A:NKW401 4.7 27.8 0.5
CB A:VAL66 4.7 30.2 1.0
O A:HOH929 4.7 52.3 0.5
OD1 A:ASN118 4.9 59.2 1.0
CD1 A:LEU45 4.9 41.2 0.5

Bromine binding site 3 out of 3 in 6tlv

Go back to Bromine Binding Sites List in 6tlv
Bromine 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 Bromine with other atoms in the Br 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:Br402

b:47.0
occ:1.00
BR1 A:NKW402 0.0 47.0 1.0
C1 A:NKW402 1.9 46.3 1.0
C2 A:NKW402 2.8 46.7 1.0
C4 A:NKW402 3.0 45.3 1.0
CG1 A:VAL67 3.7 28.8 1.0
CB A:TYR39 3.7 32.7 0.4
CG A:GLN36 3.8 37.8 0.4
CG2 A:VAL67 3.8 29.8 1.0
CG2 A:VAL101 3.9 37.6 1.0
CG A:GLN36 3.9 40.9 0.6
CB A:TYR39 3.9 32.1 0.6
CD2 A:TYR39 4.1 33.0 0.6
O A:GLN36 4.1 36.2 0.6
C3 A:NKW402 4.2 48.0 1.0
CD2 A:TYR39 4.2 33.2 0.4
CG A:TYR39 4.2 32.1 0.6
CG A:TYR39 4.2 32.5 0.4
C6 A:NKW402 4.2 48.3 1.0
CB A:VAL67 4.4 28.9 1.0
CD A:GLN36 4.4 37.5 0.4
CG2 A:VAL112 4.4 30.1 1.0
CB A:ALA110 4.5 35.9 1.0
CA A:GLN36 4.6 37.5 0.6
OE1 A:GLN36 4.6 37.2 0.4
CD2 A:LEU41 4.7 30.9 1.0
C7 A:NKW402 4.7 49.0 1.0
O A:GLN36 4.8 39.6 0.4
O A:TYR39 4.8 32.7 0.4
CB A:GLN36 4.8 39.6 0.6
CD A:GLN36 4.8 42.2 0.6
C A:GLN36 4.9 36.8 0.6
CB A:GLN36 4.9 38.0 0.4

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 02:45:43 2024

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