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Bromine in PDB 6tlo: Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole

Enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole

All present enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole:
2.7.11.1;

Protein crystallography data

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole, PDB code: 6tlo 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) 44.38 / 1.69
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 129.008, 129.008, 61.144, 90.00, 90.00, 90.00
R / Rfree (%) 14.9 / 17.1

Other elements in 6tlo:

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole also contains other interesting chemical elements:

Chlorine (Cl) 2 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 4,5,6-Tribromobenzotriazole (pdb code 6tlo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 9 binding sites of Bromine where determined in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole, PDB code: 6tlo:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Bromine binding site 1 out of 9 in 6tlo

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Bromine binding site 1 out of 9 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


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 4,5,6-Tribromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:46.5
occ:0.65
 BR1 A:NKB401 0.0 46.5 0.7
C3 A:NKB401 0.8 52.0 0.3
C2 A:NKB401 0.8 52.9 0.3
C4 A:NKB401 1.9 35.0 0.7
C1 A:NKB401 2.1 51.8 0.3
C7 A:NKB401 2.1 48.7 0.3
BR2 A:NKB401 2.2 58.0 0.3
C4 A:NKB401 2.8 47.2 0.3
C6 A:NKB401 2.8 48.1 0.3
C1 A:NKB401 2.8 35.3 0.7
C6 A:NKB401 2.9 34.0 0.7
NE A:ARG47 3.2 36.5 0.5
BR3 A:NKB401 3.2 44.6 0.7
N8 A:NKB401 3.3 48.2 0.3
N5 A:NKB401 3.3 33.4 0.7
CD A:ARG47 3.6 37.9 0.5
CD1 A:ILE174 3.6 27.1 1.0
CZ A:ARG47 3.6 35.3 0.5
BR3 A:NKB401 3.7 59.0 0.3
O A:HOH624 3.7 36.4 0.5
CG A:ARG47 3.9 38.7 0.5
CG1 A:VAL53 3.9 34.5 1.0
NH1 A:ARG47 4.0 33.9 0.5
O A:HOH940 4.0 40.2 0.5
CG2 A:VAL53 4.0 34.9 1.0
N5 A:NKB401 4.1 48.4 0.3
C7 A:NKB401 4.1 32.9 0.7
C2 A:NKB401 4.2 32.6 0.7
CE A:MET163 4.2 37.8 1.0
N9 A:NKB401 4.3 47.8 0.3
CB A:VAL53 4.3 34.8 1.0
O A:HOH868 4.3 51.4 0.5
NH2 A:ARG47 4.4 35.6 0.5
O A:HOH891 4.4 74.4 0.5
BR1 A:NKB401 4.6 40.5 0.3
N9 A:NKB401 4.6 32.3 0.7
C3 A:NKB401 4.7 31.5 0.7

Bromine binding site 2 out of 9 in 6tlo

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Bromine binding site 2 out of 9 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


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 4,5,6-Tribromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:40.5
occ:0.35
 BR1 A:NKB401 0.0 40.5 0.3
C2 A:NKB401 0.7 32.6 0.7
BR2 A:NKB401 1.3 34.3 0.7
C1 A:NKB401 1.8 35.3 0.7
C3 A:NKB401 1.8 31.5 0.7
C4 A:NKB401 1.9 47.2 0.3
C6 A:NKB401 2.8 48.1 0.3
C1 A:NKB401 2.8 51.8 0.3
BR3 A:NKB401 2.9 44.6 0.7
C4 A:NKB401 3.0 35.0 0.7
C7 A:NKB401 3.0 32.9 0.7
N5 A:NKB401 3.2 48.4 0.3
BR3 A:NKB401 3.3 59.0 0.3
C6 A:NKB401 3.4 34.0 0.7
CG1 A:ILE95 3.9 29.1 1.0
CD1 A:ILE95 4.0 31.0 1.0
CG2 A:ILE174 4.0 26.4 1.0
CG1 A:VAL66 4.0 29.0 1.0
C7 A:NKB401 4.1 48.7 0.3
C2 A:NKB401 4.1 52.9 0.3
CG2 A:VAL116 4.2 40.2 1.0
CD2 A:PHE113 4.3 24.9 1.0
N8 A:NKB401 4.3 31.3 0.7
CG A:PHE113 4.3 24.6 1.0
CB A:PHE113 4.4 24.9 1.0
CB A:VAL66 4.4 28.8 1.0
N9 A:NKB401 4.5 47.8 0.3
CB A:ILE174 4.5 25.8 1.0
C3 A:NKB401 4.6 52.0 0.3
BR1 A:NKB401 4.6 46.5 0.7
CG2 A:VAL66 4.7 30.3 1.0
N5 A:NKB401 4.8 33.4 0.7
CE2 A:PHE113 4.9 26.0 1.0
N8 A:NKB401 4.9 48.2 0.3
CD1 A:ILE174 4.9 27.1 1.0
CD1 A:PHE113 5.0 25.6 1.0

Bromine binding site 3 out of 9 in 6tlo

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Bromine binding site 3 out of 9 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


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 4,5,6-Tribromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:34.3
occ:0.65
 BR2 A:NKB401 0.0 34.3 0.7
BR1 A:NKB401 1.3 40.5 0.3
C2 A:NKB401 1.9 32.6 0.7
C3 A:NKB401 2.8 31.5 0.7
C1 A:NKB401 2.9 35.3 0.7
C4 A:NKB401 3.0 47.2 0.3
BR3 A:NKB401 3.4 44.6 0.7
CD1 A:ILE95 3.4 31.0 1.0
CG2 A:VAL116 3.6 40.2 1.0
CG1 A:ILE95 3.6 29.1 1.0
BR3 A:NKB401 3.7 59.0 0.3
CB A:PHE113 3.7 24.9 1.0
C1 A:NKB401 3.8 51.8 0.3
CB A:VAL66 3.8 28.8 1.0
O A:GLU114 3.9 29.6 0.5
CG1 A:VAL66 3.9 29.0 1.0
CG2 A:VAL66 4.0 30.3 1.0
C6 A:NKB401 4.0 48.1 0.3
CG A:PHE113 4.1 24.6 1.0
O A:GLU114 4.1 29.3 0.5
C7 A:NKB401 4.2 32.9 0.7
C4 A:NKB401 4.2 35.0 0.7
CD2 A:PHE113 4.3 24.9 1.0
N5 A:NKB401 4.4 48.4 0.3
CG1 A:VAL116 4.6 40.5 1.0
CB A:VAL116 4.6 39.5 1.0
CG2 A:ILE174 4.7 26.4 1.0
C6 A:NKB401 4.7 34.0 0.7
N A:VAL116 4.7 35.9 1.0
CD1 A:PHE113 4.8 25.6 1.0
O A:HOH687 4.9 26.9 0.5
CB A:ILE95 5.0 26.5 1.0

Bromine binding site 4 out of 9 in 6tlo

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Bromine binding site 4 out of 9 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


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 4,5,6-Tribromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:58.0
occ:0.35
 BR2 A:NKB401 0.0 58.0 0.3
C2 A:NKB401 1.9 52.9 0.3
BR1 A:NKB401 2.2 46.5 0.7
CD A:ARG47 2.7 37.9 0.5
C1 A:NKB401 2.9 51.8 0.3
C3 A:NKB401 2.9 52.0 0.3
CG A:ARG47 3.0 38.7 0.5
NE A:ARG47 3.2 36.5 0.5
OD1 A:ASN118 3.2 56.6 1.0
BR3 A:NKB401 3.2 44.6 0.7
BR3 A:NKB401 3.3 59.0 0.3
CE A:MET163 3.7 37.8 1.0
C4 A:NKB401 3.7 35.0 0.7
CG A:ASN118 3.8 52.6 1.0
CZ A:ARG47 3.9 35.3 0.5
C1 A:NKB401 4.0 35.3 0.7
CG1 A:VAL53 4.1 34.5 1.0
O A:HOH891 4.1 74.4 0.5
NH2 A:ARG47 4.1 35.6 0.5
CD1 A:LEU45 4.2 37.8 0.5
C4 A:NKB401 4.2 47.2 0.3
O A:HOH868 4.2 51.4 0.5
C7 A:NKB401 4.2 48.7 0.3
CB A:LEU45 4.3 37.3 0.5
CB A:VAL53 4.4 34.8 1.0
CB A:ARG47 4.5 40.0 0.5
CB A:LEU45 4.5 41.3 0.5
ND2 A:ASN118 4.5 53.3 1.0
O A:HOH605 4.5 46.4 1.0
CB A:ASN118 4.6 49.7 1.0
C6 A:NKB401 4.7 48.1 0.3
CG2 A:VAL53 4.8 34.9 1.0
NH1 A:ARG47 4.8 33.9 0.5
CD1 A:LEU45 4.8 41.6 0.5
CG A:LEU45 4.9 37.8 0.5
C6 A:NKB401 4.9 34.0 0.7
CD1 A:ILE174 5.0 27.1 1.0
SD A:MET163 5.0 37.4 1.0

Bromine binding site 5 out of 9 in 6tlo

Go back to Bromine Binding Sites List in 6tlo
Bromine binding site 5 out of 9 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


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 4,5,6-Tribromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:44.6
occ:0.65
 BR3 A:NKB401 0.0 44.6 0.7
BR3 A:NKB401 0.6 59.0 0.3
C1 A:NKB401 1.3 51.8 0.3
C1 A:NKB401 1.9 35.3 0.7
C4 A:NKB401 2.3 47.2 0.3
C2 A:NKB401 2.4 52.9 0.3
C4 A:NKB401 2.8 35.0 0.7
BR1 A:NKB401 2.9 40.5 0.3
C2 A:NKB401 2.9 32.6 0.7
BR1 A:NKB401 3.2 46.5 0.7
BR2 A:NKB401 3.2 58.0 0.3
BR2 A:NKB401 3.4 34.3 0.7
C6 A:NKB401 3.6 48.1 0.3
C3 A:NKB401 3.7 52.0 0.3
CG2 A:VAL116 3.9 40.2 1.0
CG1 A:VAL66 4.0 29.0 1.0
C7 A:NKB401 4.1 48.7 0.3
C6 A:NKB401 4.2 34.0 0.7
C3 A:NKB401 4.2 31.5 0.7
CE A:MET163 4.3 37.8 1.0
CD1 A:LEU45 4.3 37.8 0.5
CG1 A:VAL53 4.4 34.5 1.0
CG2 A:VAL66 4.4 30.3 1.0
CG A:MET163 4.5 33.5 1.0
CD1 A:ILE174 4.7 27.1 1.0
C7 A:NKB401 4.7 32.9 0.7
SD A:MET163 4.7 37.4 1.0
CB A:VAL66 4.7 28.8 1.0
CD1 A:LEU45 4.7 41.6 0.5
N5 A:NKB401 4.8 48.4 0.3
O A:VAL116 4.8 41.5 1.0

Bromine binding site 6 out of 9 in 6tlo

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Bromine binding site 6 out of 9 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


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 4,5,6-Tribromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:59.0
occ:0.35
 BR3 A:NKB401 0.0 59.0 0.3
BR3 A:NKB401 0.6 44.6 0.7
C1 A:NKB401 1.9 51.8 0.3
C1 A:NKB401 2.5 35.3 0.7
C2 A:NKB401 2.9 52.9 0.3
C4 A:NKB401 2.9 47.2 0.3
BR2 A:NKB401 3.3 58.0 0.3
BR1 A:NKB401 3.3 40.5 0.3
C2 A:NKB401 3.4 32.6 0.7
C4 A:NKB401 3.5 35.0 0.7
BR1 A:NKB401 3.7 46.5 0.7
BR2 A:NKB401 3.7 34.3 0.7
CG2 A:VAL116 3.7 40.2 1.0
CD1 A:LEU45 4.0 37.8 0.5
CG1 A:VAL66 4.2 29.0 1.0
C6 A:NKB401 4.2 48.1 0.3
C3 A:NKB401 4.2 52.0 0.3
CE A:MET163 4.2 37.8 1.0
O A:VAL116 4.2 41.5 1.0
CG2 A:VAL66 4.3 30.3 1.0
CD1 A:LEU45 4.4 41.6 0.5
CG A:MET163 4.4 33.5 1.0
SD A:MET163 4.5 37.4 1.0
CA A:ASN118 4.7 46.5 1.0
CG1 A:VAL53 4.7 34.5 1.0
C7 A:NKB401 4.7 48.7 0.3
OD1 A:ASN118 4.7 56.6 1.0
CB A:VAL66 4.8 28.8 1.0
C3 A:NKB401 4.8 31.5 0.7
C6 A:NKB401 4.8 34.0 0.7
CB A:ASN118 4.8 49.7 1.0
O A:ASN117 4.8 41.0 0.5
O A:ASN117 4.9 41.6 0.5
N A:ASN118 5.0 45.4 1.0

Bromine binding site 7 out of 9 in 6tlo

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Bromine binding site 7 out of 9 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:60.9
occ:0.50
 BR1 A:NKB402 0.0 60.9 0.5
C4 A:NKB402 1.9 62.9 0.5
OE1 A:GLN36 2.6 58.9 0.5
O A:TYR39 2.6 39.9 1.0
C1 A:NKB402 2.8 63.5 0.5
C6 A:NKB402 2.8 64.9 0.5
O A:GLN36 3.0 33.3 0.5
O A:HOH960 3.1 47.4 0.5
CD A:GLN36 3.3 54.5 0.5
BR3 A:NKB402 3.3 65.2 0.5
N5 A:NKB402 3.3 66.0 0.5
C A:TYR39 3.3 38.4 1.0
O A:GLN36 3.4 47.4 0.5
O A:HOH744 3.7 40.6 1.0
NE2 A:GLN36 3.8 56.8 0.5
CG A:GLN36 3.8 32.2 0.5
NE2 A:GLN36 3.9 31.7 0.5
CA A:GLN40 4.0 37.4 1.0
C A:GLN36 4.0 33.7 0.5
N A:GLN40 4.0 37.3 1.0
C2 A:NKB402 4.1 63.5 0.5
C7 A:NKB402 4.1 64.9 0.5
C A:GLN36 4.1 47.3 0.5
N A:LEU41 4.2 34.5 1.0
CB A:TYR39 4.2 36.5 1.0
CG A:LEU41 4.2 34.8 1.0
CA A:TYR39 4.2 36.7 1.0
CB A:GLN36 4.2 49.9 0.5
CG A:GLN36 4.3 53.1 0.5
CD2 A:LEU41 4.4 33.7 1.0
CD A:GLN36 4.4 32.2 0.5
C A:GLN40 4.4 34.8 1.0
N A:TYR39 4.6 36.9 1.0
N9 A:NKB402 4.6 66.8 0.5
C3 A:NKB402 4.6 64.5 0.5
CA A:GLN36 4.6 46.9 0.5
CA A:ASP37 4.7 36.8 0.5
N A:ASP37 4.7 35.2 0.5
CB A:GLN36 4.7 32.5 0.5
OD1 A:ASP37 4.8 38.0 0.5
O A:HOH544 4.8 57.2 1.0
CA A:GLN36 4.9 32.7 0.5
N A:ASP37 5.0 48.4 0.5

Bromine binding site 8 out of 9 in 6tlo

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Bromine binding site 8 out of 9 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:66.6
occ:0.50
 BR2 A:NKB402 0.0 66.6 0.5
OE1 A:GLN36 1.1 31.8 0.5
CD A:GLN36 1.5 32.2 0.5
C2 A:NKB402 1.9 63.5 0.5
NE2 A:GLN36 2.0 31.7 0.5
O A:HOH546 2.8 30.6 0.5
C1 A:NKB402 2.8 63.5 0.5
CD1 A:ILE69 2.8 39.1 0.5
C3 A:NKB402 2.8 64.5 0.5
CG A:GLN36 2.9 32.2 0.5
BR3 A:NKB402 3.2 65.2 0.5
CB A:ALA110 3.3 32.1 1.0
CG1 A:ILE69 3.8 38.9 0.5
O A:HOH832 3.8 40.9 0.5
CB A:GLN36 3.9 32.5 0.5
CD1 A:ILE69 4.0 40.3 0.5
CG1 A:VAL67 4.0 29.1 1.0
O A:HOH916 4.1 51.8 1.0
C4 A:NKB402 4.1 62.9 0.5
C7 A:NKB402 4.1 64.9 0.5
CG1 A:ILE69 4.3 39.1 0.5
CB A:GLN36 4.5 49.9 0.5
C6 A:NKB402 4.6 64.9 0.5
CG2 A:VAL101 4.7 35.1 1.0
CG2 A:ILE69 4.8 40.4 0.5
CA A:ALA110 4.8 31.3 1.0
CB A:ILE69 4.9 39.4 0.5
N A:ASP103 4.9 45.4 0.5
N A:ASP103 4.9 45.5 0.5
CG2 A:ILE69 5.0 40.2 0.5
CB A:ASP103 5.0 50.3 0.5

Bromine binding site 9 out of 9 in 6tlo

Go back to Bromine Binding Sites List in 6tlo
Bromine binding site 9 out of 9 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:65.2
occ:0.50
 BR3 A:NKB402 0.0 65.2 0.5
CG A:GLN36 1.5 32.2 0.5
C1 A:NKB402 1.9 63.5 0.5
CD A:GLN36 2.2 32.2 0.5
NE2 A:GLN36 2.6 31.7 0.5
C2 A:NKB402 2.8 63.5 0.5
C4 A:NKB402 2.9 62.9 0.5
CB A:GLN36 2.9 32.5 0.5
O A:GLN36 3.0 33.3 0.5
BR2 A:NKB402 3.2 66.6 0.5
OE1 A:GLN36 3.2 31.8 0.5
CB A:GLN36 3.3 49.9 0.5
BR1 A:NKB402 3.3 60.9 0.5
CA A:GLN36 3.4 32.7 0.5
C A:GLN36 3.6 33.7 0.5
CA A:GLN36 3.6 46.9 0.5
O A:GLN36 3.8 47.4 0.5
CB A:TYR39 3.9 36.5 1.0
C3 A:NKB402 4.2 64.5 0.5
CG1 A:VAL67 4.2 29.1 1.0
C6 A:NKB402 4.2 64.9 0.5
CG2 A:VAL101 4.2 35.1 1.0
C A:GLN36 4.2 47.3 0.5
OE1 A:GLN36 4.4 58.9 0.5
CG A:GLN36 4.4 53.1 0.5
CD2 A:TYR39 4.4 35.9 1.0
CD2 A:LEU41 4.4 33.7 1.0
CD A:GLN36 4.5 54.5 0.5
CG2 A:VAL67 4.5 28.7 1.0
CG A:TYR39 4.5 35.7 1.0
C7 A:NKB402 4.7 64.9 0.5
N A:GLN36 4.9 33.2 0.5
N A:ASP37 4.9 35.2 0.5
O A:TYR39 4.9 39.9 1.0
CB A:VAL67 5.0 28.4 1.0
CA A:TYR39 5.0 36.7 1.0
N A:GLN36 5.0 45.3 0.5

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 02:44:06 2024

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