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Bromine in PDB 6tlr: Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,7-Dibromobenzotriazole

Enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,7-Dibromobenzotriazole

All present enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,7-Dibromobenzotriazole:
2.7.11.1;

Protein crystallography data

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,7-Dibromobenzotriazole, PDB code: 6tlr 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) 44.28 / 1.64
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.326, 128.326, 61.192, 90.00, 90.00, 90.00
R / Rfree (%) 14.9 / 17.8

Other elements in 6tlr:

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,7-Dibromobenzotriazole also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
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 4,7-Dibromobenzotriazole (pdb code 6tlr). 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 4,7-Dibromobenzotriazole, PDB code: 6tlr:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 6tlr

Go back to Bromine Binding Sites List in 6tlr
Bromine binding site 1 out of 6 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,7-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 4,7-Dibromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:59.4
occ:0.70
 BR1 A:NKE401 0.0 59.4 0.7
BR1 A:NKE401 0.7 93.9 0.3
C4 A:NKE401 1.9 46.0 0.7
C4 A:NKE401 2.5 75.0 0.3
C6 A:NKE401 2.9 41.9 0.7
C1 A:NKE401 2.9 42.5 0.7
OD1 A:ASN118 3.0 62.5 1.0
C6 A:NKE401 3.3 72.1 0.3
O A:HOH805 3.3 73.5 1.0
N5 A:NKE401 3.3 43.0 0.7
N5 A:NKE401 3.5 70.5 0.3
C1 A:NKE401 3.5 72.2 0.3
O A:HOH708 3.7 35.0 0.3
CE A:MET163 3.9 42.9 1.0
CG A:ASN118 3.9 57.5 1.0
O A:HOH736 3.9 49.5 0.7
O A:HOH563 4.0 61.4 1.0
C7 A:NKE401 4.2 40.5 0.7
C2 A:NKE401 4.2 43.0 0.7
CG1 A:VAL53 4.4 36.6 1.0
CE1 A:HIS160 4.5 43.7 0.7
CA A:GLY46 4.5 56.9 1.0
ND2 A:ASN118 4.5 58.5 1.0
CB A:VAL53 4.5 37.9 1.0
N A:GLY46 4.6 50.5 1.0
CB A:LEU45 4.6 42.2 1.0
N9 A:NKE401 4.6 40.5 0.7
C7 A:NKE401 4.7 67.7 0.3
NE2 A:HIS160 4.7 43.7 0.7
C A:LEU45 4.7 48.7 1.0
C3 A:NKE401 4.7 38.8 0.7
CG2 A:VAL53 4.7 38.9 1.0
CB A:ASN118 4.8 54.1 1.0
O A:LEU45 4.8 52.0 1.0
C2 A:NKE401 4.8 68.0 0.3
N9 A:NKE401 4.9 68.9 0.3

Bromine binding site 2 out of 6 in 6tlr

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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 4,7-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 4,7-Dibromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:93.9
occ:0.30
 BR1 A:NKE401 0.0 93.9 0.3
BR1 A:NKE401 0.7 59.4 0.7
C4 A:NKE401 1.3 46.0 0.7
C4 A:NKE401 1.9 75.0 0.3
C6 A:NKE401 2.2 41.9 0.7
C1 A:NKE401 2.4 42.5 0.7
N5 A:NKE401 2.8 43.0 0.7
C6 A:NKE401 2.9 72.1 0.3
C1 A:NKE401 2.9 72.2 0.3
N5 A:NKE401 3.3 70.5 0.3
OD1 A:ASN118 3.4 62.5 1.0
C7 A:NKE401 3.5 40.5 0.7
C2 A:NKE401 3.6 43.0 0.7
CE A:MET163 3.7 42.9 1.0
O A:HOH805 3.7 73.5 1.0
O A:HOH708 3.8 35.0 0.3
O A:HOH736 3.8 49.5 0.7
C3 A:NKE401 4.0 38.8 0.7
N9 A:NKE401 4.1 40.5 0.7
C7 A:NKE401 4.1 67.7 0.3
CG1 A:VAL53 4.2 36.6 1.0
C2 A:NKE401 4.2 68.0 0.3
CG A:ASN118 4.2 57.5 1.0
O A:HOH563 4.4 61.4 1.0
N8 A:NKE401 4.4 39.9 0.7
CB A:VAL53 4.4 37.9 1.0
CG2 A:VAL53 4.6 38.9 1.0
N9 A:NKE401 4.6 68.9 0.3
CD1 A:ILE174 4.7 28.4 1.0
C3 A:NKE401 4.7 65.5 0.3
CE1 A:HIS160 4.7 43.7 0.7
NE2 A:HIS160 4.8 43.7 0.7
CB A:LEU45 4.9 42.2 1.0
CB A:ASN118 5.0 54.1 1.0
ND2 A:ASN118 5.0 58.5 1.0

Bromine binding site 3 out of 6 in 6tlr

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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 4,7-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 4,7-Dibromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:41.2
occ:0.70
 BR2 A:NKE401 0.0 41.2 0.7
C3 A:NKE401 1.9 38.8 0.7
C2 A:NKE401 2.7 68.0 0.3
C7 A:NKE401 2.8 40.5 0.7
C2 A:NKE401 2.9 43.0 0.7
C1 A:NKE401 3.3 72.2 0.3
N8 A:NKE401 3.3 39.9 0.7
CD1 A:ILE95 3.7 30.7 1.0
CG1 A:ILE95 3.7 29.8 1.0
C3 A:NKE401 3.8 65.5 0.3
CG2 A:VAL116 3.9 44.4 1.0
O A:HOH814 4.0 24.8 0.7
CD2 A:PHE113 4.0 24.9 1.0
CG A:PHE113 4.1 24.1 1.0
CG2 A:ILE174 4.1 27.0 1.0
CG1 A:VAL66 4.1 31.0 1.0
C6 A:NKE401 4.1 41.9 0.7
CB A:PHE113 4.2 24.2 1.0
C1 A:NKE401 4.2 42.5 0.7
BR2 A:NKE401 4.4 53.3 0.3
CB A:VAL66 4.4 29.6 1.0
N9 A:NKE401 4.6 40.5 0.7
CB A:ILE174 4.6 25.7 1.0
C4 A:NKE401 4.6 75.0 0.3
CE2 A:PHE113 4.6 25.7 1.0
C4 A:NKE401 4.7 46.0 0.7
CG2 A:VAL66 4.7 31.5 1.0
CD1 A:PHE113 4.8 25.1 1.0
CB A:ILE95 4.9 27.7 1.0
N5 A:NKE401 5.0 43.0 0.7

Bromine binding site 4 out of 6 in 6tlr

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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 4,7-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 4,7-Dibromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:53.3
occ:0.30
 BR2 A:NKE401 0.0 53.3 0.3
O A:HOH814 1.3 24.8 0.7
C3 A:NKE401 1.9 65.5 0.3
N8 A:NKE401 2.3 39.9 0.7
N9 A:NKE401 2.6 40.5 0.7
C7 A:NKE401 2.8 67.7 0.3
C2 A:NKE401 2.9 68.0 0.3
N A:ASP175 3.3 24.9 1.0
N8 A:NKE401 3.3 68.2 0.3
NZ A:LYS68 3.4 40.7 1.0
CA A:ASP175 3.4 26.4 1.0
O A:HOH652 3.4 28.1 1.0
O A:HOH567 3.5 66.0 0.7
C7 A:NKE401 3.6 40.5 0.7
CD A:LYS68 3.7 40.9 1.0
N5 A:NKE401 4.0 43.0 0.7
CB A:ASP175 4.0 29.1 1.0
CE A:LYS68 4.0 42.0 1.0
C6 A:NKE401 4.1 72.1 0.3
C1 A:NKE401 4.2 72.2 0.3
CE2 A:PHE113 4.2 25.7 1.0
CB A:ILE174 4.2 25.7 1.0
CZ A:PHE113 4.3 25.6 1.0
BR2 A:NKE401 4.4 41.2 0.7
CG A:ASP175 4.4 34.0 1.0
C A:ILE174 4.4 24.0 1.0
C6 A:NKE401 4.4 41.9 0.7
C3 A:NKE401 4.5 38.8 0.7
OD1 A:ASP175 4.5 31.6 1.0
CD1 A:ILE174 4.6 28.4 1.0
N9 A:NKE401 4.6 68.9 0.3
C4 A:NKE401 4.7 75.0 0.3
C A:ASP175 4.7 25.1 1.0
CA A:ILE174 4.7 24.1 1.0
OE2 A:GLU81 4.8 30.1 1.0
CG A:LYS68 4.8 38.4 1.0
N A:TRP176 4.9 26.0 1.0
CG1 A:ILE174 4.9 26.0 1.0
CD2 A:PHE113 4.9 24.9 1.0

Bromine binding site 5 out of 6 in 6tlr

Go back to Bromine Binding Sites List in 6tlr
Bromine binding site 5 out of 6 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,7-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 4,7-Dibromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:55.5
occ:0.60
 BR1 A:NKE402 0.0 55.5 0.6
C4 A:NKE402 1.9 59.1 0.6
O A:HOH837 2.9 24.0 0.4
C1 A:NKE402 2.9 60.2 0.6
C6 A:NKE402 2.9 60.8 0.6
O A:ASN117 2.9 44.6 1.0
O A:HOH530 3.2 41.5 0.4
O A:ILE164 3.3 37.3 1.0
C A:ILE164 3.3 35.2 1.0
N5 A:NKE402 3.4 62.0 0.6
N A:ASN117 3.4 46.7 1.0
OG1 A:THR119 3.5 43.2 1.0
N A:ASP165 3.5 34.5 1.0
CB A:ASN117 3.6 53.8 1.0
C A:ASN117 3.7 48.0 1.0
N A:ILE164 3.7 32.2 1.0
CA A:ASN117 3.7 49.7 1.0
C A:MET163 4.0 31.9 1.0
CA A:ILE164 4.1 34.1 1.0
CB A:MET163 4.1 34.4 1.0
CA A:ASP165 4.1 36.8 1.0
CB A:ASP165 4.1 39.3 1.0
C7 A:NKE402 4.2 62.7 0.6
C2 A:NKE402 4.2 61.5 0.6
O A:THR119 4.2 36.8 1.0
ND2 A:ASN117 4.2 56.7 1.0
C A:VAL116 4.2 43.5 1.0
CB A:VAL116 4.3 42.7 1.0
CG A:ASN117 4.3 58.0 1.0
O A:HOH613 4.3 49.8 1.0
O A:MET163 4.4 28.6 1.0
CA A:MET163 4.5 32.0 1.0
CA A:VAL116 4.5 41.8 1.0
N A:THR119 4.6 42.2 1.0
N9 A:NKE402 4.7 62.0 0.6
C3 A:NKE402 4.7 63.5 0.6
CB A:THR119 4.8 41.3 1.0
N A:ASN118 4.9 48.8 1.0

Bromine binding site 6 out of 6 in 6tlr

Go back to Bromine Binding Sites List in 6tlr
Bromine binding site 6 out of 6 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,7-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 4,7-Dibromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:78.7
occ:0.60
 BR2 A:NKE402 0.0 78.7 0.6
C3 A:NKE402 1.9 63.5 0.6
C7 A:NKE402 2.8 62.7 0.6
C2 A:NKE402 2.9 61.5 0.6
NH2 A:ARG172 3.1 33.6 0.5
N8 A:NKE402 3.3 62.2 0.6
CZ A:ARG172 3.3 31.7 0.5
NH1 A:ARG172 3.4 32.3 0.5
CB A:LYS170 3.8 42.1 1.0
NE A:ARG172 3.9 35.6 0.5
O A:HOH796 4.0 74.6 1.0
CD A:LYS170 4.0 54.0 1.0
NH1 A:ARG172 4.1 38.4 0.5
NE A:ARG172 4.1 31.1 0.5
C6 A:NKE402 4.1 60.8 0.6
CG A:LYS170 4.2 49.1 1.0
C1 A:NKE402 4.2 60.2 0.6
O A:HOH714 4.2 33.0 0.5
O A:HOH886 4.3 39.3 0.5
CZ A:ARG172 4.4 37.9 0.5
O A:HOH837 4.5 24.0 0.4
N9 A:NKE402 4.6 62.0 0.6
C4 A:NKE402 4.7 59.1 0.6
CG A:ARG172 4.7 32.3 0.5
CG A:ARG172 4.7 29.0 0.5
CD A:ARG172 4.9 33.8 0.5
CD A:ARG172 4.9 29.9 0.5
O A:HOH801 5.0 60.6 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 02:44:24 2024

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