Atomistry » Bromine » PDB 6rqb-6ts9 » 6tls
Atomistry »
  Bromine »
    PDB 6rqb-6ts9 »
      6tls »

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

Go back to Bromine Binding Sites List in 6tls
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

Go back to Bromine Binding Sites List in 6tls
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

Go back to Bromine Binding Sites List in 6tls
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

Go back to Bromine Binding Sites List in 6tls
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

Go back to Bromine Binding Sites List in 6tls
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

Go back to Bromine Binding Sites List in 6tls
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

Last articles

Zn in 3HKQ
Zn in 3HKA
Zn in 3HKO
Zn in 3HKN
Zn in 3HK8
Zn in 3HK5
Zn in 3HJT
Zn in 3HJW
Zn in 3HGZ
Zn in 3HI2
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy