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Bromine in PDB 7at9: Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine

Enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine

All present enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine:
2.7.11.1;

Protein crystallography data

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine, PDB code: 7at9 was solved by D.Lindenblatt, V.Applegate, A.Nickelsen, M.Klussmann, I.Neundorf, C.Goetz, J.Jose, K.Niefind, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.74 / 1.05
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.482, 47.661, 50.733, 66.61, 89.44, 88.66
R / Rfree (%) 12.9 / 15

Other elements in 7at9:

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine also contains other interesting chemical elements:

Sodium (Na) 2 atoms
Chlorine (Cl) 6 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine (pdb code 7at9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine, PDB code: 7at9:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 7at9

Go back to Bromine Binding Sites List in 7at9
Bromine binding site 1 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br511

b:12.9
occ:0.34
BRAB A:4B0511 0.0 12.9 0.3
BRAC A:4B0511 0.4 27.6 0.2
CAK A:4B0511 1.9 14.3 0.3
CAL A:4B0511 2.0 20.1 0.2
O A:ILE117 2.8 16.6 1.0
CAN A:4B0511 2.8 16.0 0.2
CAM A:4B0511 2.8 19.0 0.3
CAL A:4B0511 2.9 12.9 0.3
CAK A:4B0511 3.1 17.4 0.2
BRAE A:4B0511 3.1 17.5 0.2
H A:ILE117 3.2 15.7 1.0
SD A:MET164 3.2 15.3 0.3
BRAD A:4B0511 3.2 33.9 0.3
BRAC A:4B0511 3.3 16.6 0.3
HB A:ILE117 3.3 20.8 1.0
HG22 A:VAL67 3.4 16.4 1.0
O A:HOH837 3.5 32.5 1.0
HB2 A:ASN119 3.5 22.5 1.0
HG3 A:MET164 3.8 16.7 0.7
C A:ILE117 3.8 14.8 1.0
BRAB A:4B0511 3.8 17.7 0.2
N A:ILE117 3.9 13.1 1.0
HE1 A:MET164 4.0 23.1 0.3
SD A:MET164 4.1 15.3 0.7
CAP A:4B0511 4.1 14.5 0.2
CB A:ILE117 4.1 17.3 1.0
CAO A:4B0511 4.1 13.8 0.3
HD13 A:LEU46 4.1 21.8 1.0
CE A:MET164 4.1 19.2 0.3
CA A:ILE117 4.2 14.8 1.0
CAN A:4B0511 4.2 11.3 0.3
H A:ASN119 4.2 19.3 1.0
CG2 A:VAL67 4.2 13.6 1.0
CAM A:4B0511 4.3 12.2 0.2
HE3 A:MET164 4.3 23.1 0.3
CG A:MET164 4.4 13.9 0.7
CB A:ASN119 4.4 18.7 1.0
HG23 A:VAL67 4.5 16.4 1.0
HG21 A:VAL67 4.5 16.4 1.0
HB3 A:MET164 4.5 15.0 0.3
HB3 A:MET164 4.6 15.2 0.7
CG A:MET164 4.6 13.9 0.3
HG2 A:MET164 4.6 16.7 0.3
HB3 A:ASN119 4.6 22.5 1.0
HA A:TYR116 4.7 15.4 1.0
CAP A:4B0511 4.7 11.7 0.3
CAO A:4B0511 4.7 13.7 0.2
HG21 A:ILE117 4.7 22.6 1.0
N A:ASN119 4.8 16.1 1.0
CL1 A:42J512 4.8 25.8 0.5
CL A:42J512 4.8 22.6 0.5
HG12 A:ILE117 4.9 22.4 1.0
HG12 A:VAL67 4.9 17.6 1.0
CD1 A:LEU46 4.9 18.2 1.0
HD12 A:LEU46 4.9 21.8 1.0
HD1 A:TYR116 5.0 20.6 1.0
HE1 A:TYR116 5.0 24.6 1.0
N A:ASN118 5.0 15.0 1.0
HA A:ASN118 5.0 21.4 1.0

Bromine binding site 2 out of 8 in 7at9

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Bromine binding site 2 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br511

b:17.7
occ:0.17
BRAB A:4B0511 0.0 17.7 0.2
BRAC A:4B0511 0.8 16.6 0.3
CAL A:4B0511 1.7 12.9 0.3
CAK A:4B0511 1.9 17.4 0.2
CAN A:4B0511 2.3 11.3 0.3
BRAE A:4B0511 2.4 20.5 0.3
CAM A:4B0511 2.7 12.2 0.2
BRAD A:4B0511 2.9 12.2 0.2
CAK A:4B0511 3.0 14.3 0.3
HE1 A:MET164 3.0 23.1 0.3
HD12 A:ILE96 3.0 14.5 1.0
CAL A:4B0511 3.0 20.1 0.2
HG22 A:VAL67 3.1 16.4 1.0
HB A:VAL67 3.3 14.8 1.0
HG12 A:ILE96 3.4 13.1 1.0
HG12 A:VAL67 3.4 17.6 1.0
HD13 A:ILE96 3.5 14.5 1.0
SD A:MET164 3.6 15.3 0.3
BRAC A:4B0511 3.6 27.6 0.2
CD1 A:ILE96 3.6 12.1 1.0
O A:GLU115 3.6 12.2 1.0
HG22 A:ILE175 3.6 12.9 1.0
CE A:MET164 3.6 19.2 0.3
CAP A:4B0511 3.6 11.7 0.3
HB2 A:PHE114 3.7 12.4 1.0
HB3 A:PHE114 3.8 12.4 1.0
BRAB A:4B0511 3.8 12.9 0.3
CG2 A:VAL67 3.9 13.6 1.0
CB A:VAL67 3.9 12.4 1.0
HE2 A:MET164 4.0 23.1 0.3
CG1 A:ILE96 4.0 10.9 1.0
CG1 A:VAL67 4.0 14.7 1.0
CAO A:4B0511 4.1 13.7 0.2
CAM A:4B0511 4.1 19.0 0.3
HG21 A:ILE175 4.1 12.9 1.0
HG3 A:MET164 4.1 16.7 0.7
HG23 A:VAL67 4.1 16.4 1.0
CB A:PHE114 4.2 10.4 1.0
CAN A:4B0511 4.3 16.0 0.2
HG11 A:VAL67 4.3 17.6 1.0
CG2 A:ILE175 4.3 10.8 1.0
HAG A:4B0511 4.3 19.7 0.3
CAO A:4B0511 4.4 13.8 0.3
HG13 A:ILE96 4.4 13.1 1.0
H A:ILE117 4.4 15.7 1.0
HE3 A:MET164 4.4 23.1 0.3
HAGA A:4B0511 4.5 19.7 0.3
HD11 A:ILE96 4.5 14.5 1.0
HG12 A:ILE117 4.5 22.4 1.0
HA A:TYR116 4.5 15.4 1.0
HB A:ILE117 4.6 20.8 1.0
HG21 A:VAL67 4.7 16.4 1.0
CAP A:4B0511 4.7 14.5 0.2
HD13 A:ILE175 4.7 13.7 1.0
CG A:PHE114 4.7 10.3 1.0
HD2 A:PHE114 4.8 13.8 1.0
NAQ A:4B0511 4.8 15.0 0.3
C A:GLU115 4.8 11.7 1.0
CAG A:4B0511 4.9 16.4 0.3
HG13 A:VAL67 4.9 17.6 1.0
HG13 A:ILE117 4.9 22.4 1.0
HB A:ILE175 4.9 11.7 1.0
N A:ILE117 5.0 13.1 1.0
HG23 A:ILE175 5.0 12.9 1.0

Bromine binding site 3 out of 8 in 7at9

Go back to Bromine Binding Sites List in 7at9
Bromine binding site 3 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br511

b:16.6
occ:0.34
BRAC A:4B0511 0.0 16.6 0.3
BRAB A:4B0511 0.8 17.7 0.2
CAL A:4B0511 1.9 12.9 0.3
CAK A:4B0511 2.2 17.4 0.2
HE1 A:MET164 2.6 23.1 0.3
CAN A:4B0511 2.8 11.3 0.3
CAK A:4B0511 2.8 14.3 0.3
CAL A:4B0511 2.9 20.1 0.2
HD12 A:ILE96 2.9 14.5 1.0
HG22 A:VAL67 2.9 16.4 1.0
BRAC A:4B0511 3.0 27.6 0.2
BRAE A:4B0511 3.2 20.5 0.3
CAM A:4B0511 3.2 12.2 0.2
O A:GLU115 3.3 12.2 1.0
BRAB A:4B0511 3.3 12.9 0.3
CE A:MET164 3.3 19.2 0.3
SD A:MET164 3.3 15.3 0.3
HB A:VAL67 3.5 14.8 1.0
HD13 A:ILE96 3.5 14.5 1.0
CD1 A:ILE96 3.6 12.1 1.0
H A:ILE117 3.6 15.7 1.0
CG2 A:VAL67 3.7 13.6 1.0
BRAD A:4B0511 3.7 12.2 0.2
HG12 A:VAL67 3.7 17.6 1.0
HG12 A:ILE96 3.8 13.1 1.0
HG23 A:VAL67 3.8 16.4 1.0
HG12 A:ILE117 3.8 22.4 1.0
HE2 A:MET164 3.8 23.1 0.3
HB A:ILE117 3.9 20.8 1.0
HA A:TYR116 3.9 15.4 1.0
HG22 A:ILE175 3.9 12.9 1.0
HG3 A:MET164 3.9 16.7 0.7
CB A:VAL67 4.0 12.4 1.0
HE3 A:MET164 4.0 23.1 0.3
HB2 A:PHE114 4.1 12.4 1.0
HB3 A:PHE114 4.1 12.4 1.0
CAM A:4B0511 4.1 19.0 0.3
CAP A:4B0511 4.1 11.7 0.3
N A:ILE117 4.2 13.1 1.0
CG1 A:ILE96 4.3 10.9 1.0
CAN A:4B0511 4.3 16.0 0.2
HG13 A:ILE117 4.3 22.4 1.0
CG1 A:VAL67 4.3 14.7 1.0
HD11 A:ILE96 4.4 14.5 1.0
CG1 A:ILE117 4.4 18.7 1.0
C A:GLU115 4.4 11.7 1.0
HG21 A:VAL67 4.5 16.4 1.0
CAO A:4B0511 4.5 13.7 0.2
HG21 A:ILE175 4.5 12.9 1.0
CB A:PHE114 4.6 10.4 1.0
CB A:ILE117 4.6 17.3 1.0
CAO A:4B0511 4.6 13.8 0.3
CA A:TYR116 4.7 12.8 1.0
HG13 A:ILE96 4.7 13.1 1.0
CG2 A:ILE175 4.7 10.8 1.0
C A:TYR116 4.7 13.0 1.0
HG11 A:VAL67 4.8 17.6 1.0
HG3 A:GLU115 4.8 15.0 1.0
CAP A:4B0511 4.9 14.5 0.2
CG A:MET164 4.9 13.9 0.7
CA A:ILE117 5.0 14.8 1.0

Bromine binding site 4 out of 8 in 7at9

Go back to Bromine Binding Sites List in 7at9
Bromine binding site 4 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br511

b:27.6
occ:0.17
BRAC A:4B0511 0.0 27.6 0.2
BRAB A:4B0511 0.4 12.9 0.3
CAK A:4B0511 1.9 14.3 0.3
CAL A:4B0511 1.9 20.1 0.2
CAL A:4B0511 2.7 12.9 0.3
CAN A:4B0511 2.8 16.0 0.2
O A:ILE117 2.9 16.6 1.0
CAM A:4B0511 2.9 19.0 0.3
CAK A:4B0511 2.9 17.4 0.2
HG22 A:VAL67 3.0 16.4 1.0
H A:ILE117 3.0 15.7 1.0
BRAC A:4B0511 3.0 16.6 0.3
BRAE A:4B0511 3.3 17.5 0.2
SD A:MET164 3.3 15.3 0.3
HB A:ILE117 3.4 20.8 1.0
BRAD A:4B0511 3.5 33.9 0.3
BRAB A:4B0511 3.6 17.7 0.2
O A:HOH837 3.6 32.5 1.0
N A:ILE117 3.8 13.1 1.0
CG2 A:VAL67 3.8 13.6 1.0
C A:ILE117 3.9 14.8 1.0
HB2 A:ASN119 3.9 22.5 1.0
HG3 A:MET164 4.0 16.7 0.7
HE1 A:MET164 4.0 23.1 0.3
CAN A:4B0511 4.0 11.3 0.3
HD13 A:LEU46 4.0 21.8 1.0
HG23 A:VAL67 4.1 16.4 1.0
HG21 A:VAL67 4.1 16.4 1.0
CAP A:4B0511 4.1 14.5 0.2
CAO A:4B0511 4.2 13.8 0.3
CAM A:4B0511 4.2 12.2 0.2
CA A:ILE117 4.2 14.8 1.0
CB A:ILE117 4.2 17.3 1.0
CE A:MET164 4.2 19.2 0.3
HA A:TYR116 4.3 15.4 1.0
SD A:MET164 4.4 15.3 0.7
HE3 A:MET164 4.5 23.1 0.3
H A:ASN119 4.5 19.3 1.0
HG12 A:VAL67 4.6 17.6 1.0
CAP A:4B0511 4.6 11.7 0.3
HD1 A:TYR116 4.6 20.6 1.0
CG A:MET164 4.7 13.9 0.7
CAO A:4B0511 4.7 13.7 0.2
HD12 A:LEU46 4.7 21.8 1.0
CD1 A:LEU46 4.7 18.2 1.0
HG12 A:ILE117 4.8 22.4 1.0
HE1 A:TYR116 4.8 24.6 1.0
CD1 A:TYR116 4.8 17.1 1.0
CB A:ASN119 4.8 18.7 1.0
HB3 A:MET164 4.9 15.0 0.3
CG A:MET164 4.9 13.9 0.3
C A:TYR116 4.9 13.0 1.0
HB3 A:MET164 4.9 15.2 0.7
CE1 A:TYR116 4.9 20.5 1.0
HD11 A:LEU46 4.9 21.8 1.0
HG2 A:MET164 4.9 16.7 0.3
HG21 A:ILE117 5.0 22.6 1.0
CB A:VAL67 5.0 12.4 1.0
CL A:42J512 5.0 22.6 0.5

Bromine binding site 5 out of 8 in 7at9

Go back to Bromine Binding Sites List in 7at9
Bromine binding site 5 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br511

b:33.9
occ:0.34
BRAD A:4B0511 0.0 33.9 0.3
BRAE A:4B0511 0.5 17.5 0.2
CL A:42J512 1.6 22.6 0.5
CAN A:4B0511 1.7 16.0 0.2
CAM A:4B0511 1.9 19.0 0.3
HAHA A:4B0511 2.4 15.8 0.2
CAP A:4B0511 2.5 14.5 0.2
C5 A:42J512 2.8 19.9 0.5
CL1 A:42J512 2.8 25.8 0.5
HAGA A:4B0511 2.8 15.2 0.2
CAL A:4B0511 2.8 20.1 0.2
CAK A:4B0511 2.8 14.3 0.3
CAO A:4B0511 2.9 13.8 0.3
CAH A:4B0511 3.0 13.1 0.2
NAQ A:4B0511 3.0 14.1 0.2
O A:HOH899 3.0 45.0 1.0
C6 A:42J512 3.1 20.1 0.5
HD13 A:LEU46 3.2 21.8 1.0
BRAB A:4B0511 3.2 12.9 0.3
NAI A:4B0511 3.3 16.1 0.3
CAG A:4B0511 3.4 12.6 0.2
BRAC A:4B0511 3.5 27.6 0.2
SD A:MET164 3.7 15.3 0.7
HB3 A:LEU46 3.7 19.1 1.0
HB2 A:ASN119 3.8 22.5 1.0
CAO A:4B0511 3.8 13.7 0.2
HAH A:4B0511 3.9 15.8 0.2
HAG A:4B0511 3.9 15.2 0.2
C4 A:42J512 4.0 19.7 0.5
HB3 A:ASN119 4.0 22.5 1.0
O A:HOH837 4.0 32.5 1.0
CAK A:4B0511 4.1 17.4 0.2
CAL A:4B0511 4.1 12.9 0.3
HD22 A:ASN119 4.1 26.8 1.0
CD1 A:LEU46 4.2 18.2 1.0
CAP A:4B0511 4.2 11.7 0.3
H1 A:42J512 4.2 23.6 0.5
HD21 A:LEU46 4.3 21.8 1.0
NAJ A:4B0511 4.3 13.6 0.2
CB A:ASN119 4.3 18.7 1.0
HAF A:4B0511 4.3 15.2 0.2
CAM A:4B0511 4.5 12.2 0.2
C7 A:42J512 4.5 17.6 0.5
CAF A:4B0511 4.5 12.7 0.2
HD11 A:LEU46 4.5 21.8 1.0
CB A:LEU46 4.6 16.0 1.0
NAJ A:4B0511 4.6 17.5 0.3
ND2 A:ASN119 4.6 22.3 1.0
SD A:MET164 4.6 15.3 0.3
HE1 A:MET164 4.6 19.4 0.7
HG2 A:MET164 4.7 16.7 0.3
O A:HOH961 4.7 40.2 1.0
CAN A:4B0511 4.7 11.3 0.3
HD12 A:LEU46 4.7 21.8 1.0
NAI A:4B0511 4.7 14.0 0.2
O A:HOH802 4.7 42.4 1.0
HB2 A:LEU46 4.8 19.1 1.0
CG A:ASN119 4.8 19.7 1.0
CG A:LEU46 4.8 15.6 1.0
CE A:MET164 4.9 16.2 0.7
HG3 A:MET164 4.9 16.7 0.7
H3 A:42J512 5.0 21.1 0.5

Bromine binding site 6 out of 8 in 7at9

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Bromine binding site 6 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br511

b:12.2
occ:0.17
BRAD A:4B0511 0.0 12.2 0.2
BRAE A:4B0511 0.8 20.5 0.3
HAG A:4B0511 1.6 19.7 0.3
HAGA A:4B0511 1.7 19.7 0.3
CAN A:4B0511 1.7 11.3 0.3
CAM A:4B0511 1.9 12.2 0.2
CAG A:4B0511 2.0 16.4 0.3
CAP A:4B0511 2.4 11.7 0.3
CAK A:4B0511 2.7 17.4 0.2
NAQ A:4B0511 2.8 15.0 0.3
CAH A:4B0511 2.8 17.1 0.3
HOAA A:4B0511 2.8 8.6 0.3
CAO A:4B0511 2.9 13.7 0.2
BRAB A:4B0511 2.9 17.7 0.2
CAL A:4B0511 2.9 12.9 0.3
CAF A:4B0511 3.2 11.7 0.3
OAA A:4B0511 3.3 7.2 0.3
HAH A:4B0511 3.3 20.5 0.3
HB A:ILE175 3.3 11.7 1.0
NAI A:4B0511 3.4 14.0 0.2
HG12 A:VAL67 3.5 17.6 1.0
HD11 A:ILE175 3.6 13.7 1.0
HAHA A:4B0511 3.6 20.5 0.3
HG22 A:ILE175 3.6 12.9 1.0
BRAC A:4B0511 3.7 16.6 0.3
CAO A:4B0511 3.7 13.8 0.3
HD13 A:ILE175 3.8 13.7 1.0
HAFA A:4B0511 3.8 14.1 0.3
HAF A:4B0511 3.8 14.1 0.3
HG12 A:ILE96 3.9 13.1 1.0
HD2 A:PHE114 4.0 13.8 1.0
HG21 A:ILE175 4.0 12.9 1.0
HG12 A:VAL54 4.0 16.6 0.3
HG12 A:VAL54 4.1 17.6 0.7
HG11 A:VAL67 4.1 17.6 1.0
CG2 A:ILE175 4.1 10.8 1.0
CB A:ILE175 4.1 9.7 1.0
CD2 A:PHE114 4.1 11.5 1.0
CD1 A:ILE175 4.1 11.4 1.0
CAL A:4B0511 4.1 20.1 0.2
CAK A:4B0511 4.1 14.3 0.3
NAJ A:4B0511 4.1 17.5 0.3
CAP A:4B0511 4.2 14.5 0.2
CG1 A:VAL67 4.2 14.7 1.0
HB2 A:PHE114 4.4 12.4 1.0
CAM A:4B0511 4.4 19.0 0.3
CE2 A:PHE114 4.4 12.7 1.0
H A:ASP176 4.5 11.8 1.0
CG A:PHE114 4.5 10.3 1.0
NAI A:4B0511 4.6 16.1 0.3
HB A:VAL67 4.6 14.8 1.0
HE2 A:PHE114 4.6 15.3 1.0
NAJ A:4B0511 4.6 13.6 0.2
CAN A:4B0511 4.7 16.0 0.2
CG1 A:ILE175 4.7 9.6 1.0
HG22 A:ILE96 4.7 13.6 1.0
HG13 A:VAL54 4.8 17.6 0.7
HB3 A:PHE114 4.8 12.4 1.0
HD2 A:LYS69 4.8 18.7 1.0
CB A:PHE114 4.8 10.4 1.0
CG1 A:ILE96 4.9 10.9 1.0
CG1 A:VAL54 4.9 14.7 0.7
SD A:MET164 4.9 15.3 0.3
CG1 A:VAL54 4.9 13.8 0.3
HD12 A:ILE175 4.9 13.7 1.0
HB2 A:LYS69 4.9 15.1 1.0
HG11 A:VAL54 5.0 16.6 0.3
HG22 A:VAL67 5.0 16.4 1.0
CB A:VAL67 5.0 12.4 1.0
HG13 A:VAL67 5.0 17.6 1.0

Bromine binding site 7 out of 8 in 7at9

Go back to Bromine Binding Sites List in 7at9
Bromine binding site 7 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br511

b:20.5
occ:0.34
BRAE A:4B0511 0.0 20.5 0.3
BRAD A:4B0511 0.8 12.2 0.2
CAN A:4B0511 1.9 11.3 0.3
HAGA A:4B0511 2.2 19.7 0.3
CAM A:4B0511 2.2 12.2 0.2
HAG A:4B0511 2.4 19.7 0.3
BRAB A:4B0511 2.4 17.7 0.2
CAG A:4B0511 2.7 16.4 0.3
CAK A:4B0511 2.7 17.4 0.2
CAL A:4B0511 2.8 12.9 0.3
CAP A:4B0511 2.9 11.7 0.3
HOAA A:4B0511 3.1 8.6 0.3
BRAC A:4B0511 3.2 16.6 0.3
HG12 A:VAL67 3.3 17.6 1.0
HG12 A:ILE96 3.3 13.1 1.0
CAO A:4B0511 3.4 13.7 0.2
HD2 A:PHE114 3.5 13.8 1.0
NAQ A:4B0511 3.5 15.0 0.3
OAA A:4B0511 3.6 7.2 0.3
CAH A:4B0511 3.6 17.1 0.3
CD2 A:PHE114 3.6 11.5 1.0
HB2 A:PHE114 3.6 12.4 1.0
HG22 A:ILE175 3.7 12.9 1.0
HB A:ILE175 3.7 11.7 1.0
HG11 A:VAL67 3.7 17.6 1.0
CAF A:4B0511 3.8 11.7 0.3
CG A:PHE114 3.8 10.3 1.0
CG1 A:VAL67 3.9 14.7 1.0
HB A:VAL67 3.9 14.8 1.0
HG21 A:ILE175 3.9 12.9 1.0
HAH A:4B0511 4.0 20.5 0.3
HB3 A:PHE114 4.0 12.4 1.0
CB A:PHE114 4.0 10.4 1.0
NAI A:4B0511 4.1 14.0 0.2
CAK A:4B0511 4.1 14.3 0.3
CAL A:4B0511 4.1 20.1 0.2
CE2 A:PHE114 4.2 12.7 1.0
CG2 A:ILE175 4.2 10.8 1.0
CAO A:4B0511 4.2 13.8 0.3
HD11 A:ILE175 4.3 13.7 1.0
CG1 A:ILE96 4.3 10.9 1.0
HD13 A:ILE175 4.3 13.7 1.0
HAF A:4B0511 4.3 14.1 0.3
HAHA A:4B0511 4.4 20.5 0.3
HD12 A:ILE96 4.4 14.5 1.0
HE2 A:PHE114 4.4 15.3 1.0
HG12 A:VAL54 4.4 17.6 0.7
CB A:ILE175 4.4 9.7 1.0
CB A:VAL67 4.5 12.4 1.0
HAFA A:4B0511 4.5 14.1 0.3
HG22 A:ILE96 4.5 13.6 1.0
HG12 A:VAL54 4.5 16.6 0.3
HG22 A:VAL67 4.6 16.4 1.0
CD1 A:PHE114 4.6 11.4 1.0
CAP A:4B0511 4.6 14.5 0.2
HD13 A:ILE96 4.6 14.5 1.0
HG13 A:ILE96 4.7 13.1 1.0
CAM A:4B0511 4.7 19.0 0.3
CD1 A:ILE96 4.7 12.1 1.0
CD1 A:ILE175 4.7 11.4 1.0
HG13 A:VAL67 4.8 17.6 1.0
HE1 A:MET164 4.8 23.1 0.3
NAJ A:4B0511 4.8 17.5 0.3
CZ A:PHE114 4.8 13.1 1.0
H A:ASP176 4.9 11.8 1.0
SD A:MET164 4.9 15.3 0.3
HG13 A:VAL54 4.9 17.6 0.7
CAN A:4B0511 4.9 16.0 0.2

Bromine binding site 8 out of 8 in 7at9

Go back to Bromine Binding Sites List in 7at9
Bromine binding site 8 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br511

b:17.5
occ:0.17
BRAE A:4B0511 0.0 17.5 0.2
BRAD A:4B0511 0.5 33.9 0.3
CL A:42J512 1.9 22.6 0.5
CAN A:4B0511 1.9 16.0 0.2
CAM A:4B0511 2.2 19.0 0.3
HAHA A:4B0511 2.7 15.8 0.2
CAP A:4B0511 2.9 14.5 0.2
CAL A:4B0511 2.9 20.1 0.2
HD13 A:LEU46 2.9 21.8 1.0
O A:HOH899 2.9 45.0 1.0
CAK A:4B0511 3.0 14.3 0.3
BRAB A:4B0511 3.1 12.9 0.3
C5 A:42J512 3.2 19.9 0.5
CL1 A:42J512 3.2 25.8 0.5
HAGA A:4B0511 3.2 15.2 0.2
CAO A:4B0511 3.3 13.8 0.3
BRAC A:4B0511 3.3 27.6 0.2
CAH A:4B0511 3.4 13.1 0.2
NAQ A:4B0511 3.4 14.1 0.2
O A:HOH837 3.5 32.5 1.0
HB3 A:LEU46 3.6 19.1 1.0
C6 A:42J512 3.6 20.1 0.5
NAI A:4B0511 3.7 16.1 0.3
HB2 A:ASN119 3.7 22.5 1.0
CAG A:4B0511 3.8 12.6 0.2
HB3 A:ASN119 3.8 22.5 1.0
CD1 A:LEU46 3.9 18.2 1.0
HD21 A:LEU46 3.9 21.8 1.0
SD A:MET164 4.0 15.3 0.7
HAH A:4B0511 4.2 15.8 0.2
CAO A:4B0511 4.2 13.7 0.2
CB A:ASN119 4.2 18.7 1.0
HD22 A:ASN119 4.2 26.8 1.0
CAK A:4B0511 4.3 17.4 0.2
CAL A:4B0511 4.3 12.9 0.3
HAG A:4B0511 4.3 15.2 0.2
HD11 A:LEU46 4.3 21.8 1.0
HD12 A:LEU46 4.4 21.8 1.0
C4 A:42J512 4.4 19.7 0.5
CB A:LEU46 4.4 16.0 1.0
H1 A:42J512 4.5 23.6 0.5
CAP A:4B0511 4.5 11.7 0.3
CG A:LEU46 4.5 15.6 1.0
O A:HOH802 4.6 42.4 1.0
CD2 A:LEU46 4.6 18.1 1.0
ND2 A:ASN119 4.7 22.3 1.0
HB2 A:LEU46 4.7 19.1 1.0
CAM A:4B0511 4.7 12.2 0.2
NAJ A:4B0511 4.8 13.6 0.2
H A:ASN119 4.8 19.3 1.0
SD A:MET164 4.8 15.3 0.3
O A:HOH961 4.8 40.2 1.0
CG A:ASN119 4.9 19.7 1.0
HAF A:4B0511 4.9 15.2 0.2
CAN A:4B0511 5.0 11.3 0.3
CAF A:4B0511 5.0 12.7 0.2
C7 A:42J512 5.0 17.6 0.5
HD22 A:LEU46 5.0 21.8 1.0

Reference:

D.Lindenblatt, V.Applegate, A.Nickelsen, M.Klussmann, I.Neundorf, C.Gotz, J.Jose, K.Niefind. Molecular Plasticity of Crystalline CK2 Alpha ' Leads to KN2, A Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C00063
Page generated: Sat Aug 21 12:15:40 2021

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