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Bromine in PDB 7at5: Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2

Enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2

All present enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2:
2.7.11.1;

Protein crystallography data

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2, PDB code: 7at5 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) 73.06 / 1.77
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.591, 127.591, 124.52, 90, 90, 90
R / Rfree (%) 17.4 / 19.5

Other elements in 7at5:

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 (pdb code 7at5). 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 (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2, PDB code: 7at5:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 7at5

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Bromine binding site 1 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


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 (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:175.9
occ:1.00
 BR1 A:RXE402 0.0 175.9 1.0
C28 A:RXE402 2.0 52.0 1.0
C30 A:RXE402 2.9 52.7 1.0
C27 A:RXE402 3.0 48.0 1.0
C22 A:RXE402 3.3 50.4 1.0
BR2 A:RXE402 3.4 82.5 1.0
N23 A:RXE402 3.5 49.3 1.0
ND2 A:ASN118 4.0 85.8 1.0
CD1 A:LEU45 4.2 34.1 1.0
C32 A:RXE402 4.2 37.4 1.0
C26 A:RXE402 4.3 34.6 1.0
SD A:MET163 4.3 52.8 1.0
C21 A:RXE402 4.4 69.1 1.0
C20 A:RXE402 4.4 56.9 1.0
O A:HOH632 4.5 65.2 1.0
CG A:ASN118 4.7 66.8 1.0
CB A:ASN118 4.7 64.3 1.0
CB A:LEU45 4.7 34.2 1.0
C34 A:RXE402 4.8 39.2 1.0
C24 A:RXE402 4.8 48.8 1.0
CE A:MET163 4.9 40.0 1.0
CG A:LEU45 4.9 30.9 1.0

Bromine binding site 2 out of 8 in 7at5

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Bromine binding site 2 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


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 (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:82.5
occ:1.00
 BR2 A:RXE402 0.0 82.5 1.0
C30 A:RXE402 2.0 52.7 1.0
C32 A:RXE402 2.9 37.4 1.0
C28 A:RXE402 3.0 52.0 1.0
O A:VAL116 3.1 42.8 1.0
BR3 A:RXE402 3.3 63.5 1.0
BR1 A:RXE402 3.4 175.9 1.0
N A:VAL116 3.9 40.3 1.0
CG2 A:VAL66 3.9 32.6 1.0
O A:HOH632 3.9 65.2 1.0
C A:VAL116 4.0 51.0 1.0
SD A:MET163 4.1 52.8 1.0
CB A:VAL116 4.2 39.6 1.0
C34 A:RXE402 4.2 39.2 1.0
CA A:VAL116 4.2 37.1 1.0
C27 A:RXE402 4.3 48.0 1.0
CB A:ASN118 4.8 64.3 1.0
C26 A:RXE402 4.8 34.6 1.0
CD2 A:HIS115 4.9 48.9 1.0
N A:ASN118 5.0 54.8 1.0
CG2 A:VAL116 5.0 39.6 1.0

Bromine binding site 3 out of 8 in 7at5

Go back to Bromine Binding Sites List in 7at5
Bromine binding site 3 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


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 (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:63.5
occ:1.00
 BR3 A:RXE402 0.0 63.5 1.0
C32 A:RXE402 1.9 37.4 1.0
C34 A:RXE402 2.9 39.2 1.0
C30 A:RXE402 2.9 52.7 1.0
BR4 A:RXE402 3.3 101.0 1.0
BR2 A:RXE402 3.3 82.5 1.0
O A:GLU114 3.3 39.3 1.0
CG2 A:VAL66 3.7 32.6 1.0
CD1 A:ILE95 3.7 26.2 1.0
CB A:VAL66 4.0 28.8 1.0
C26 A:RXE402 4.2 34.6 1.0
C28 A:RXE402 4.2 52.0 1.0
CG1 A:VAL66 4.3 29.9 1.0
N A:VAL116 4.3 40.3 1.0
CG1 A:ILE95 4.4 21.0 1.0
CG2 A:VAL116 4.4 39.6 1.0
CB A:PHE113 4.4 26.2 1.0
C A:GLU114 4.5 35.0 1.0
CB A:VAL116 4.7 39.6 1.0
C27 A:RXE402 4.7 48.0 1.0
CA A:HIS115 4.8 33.2 1.0
CG2 A:ILE174 4.8 27.4 1.0
SD A:MET163 4.9 52.8 1.0
C A:HIS115 4.9 40.5 1.0
CG A:MET163 4.9 48.0 1.0

Bromine binding site 4 out of 8 in 7at5

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Bromine binding site 4 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


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 (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:101.0
occ:1.00
 BR4 A:RXE402 0.0 101.0 1.0
C34 A:RXE402 1.9 39.2 1.0
C32 A:RXE402 2.9 37.4 1.0
C26 A:RXE402 2.9 34.6 1.0
O A:HOH652 3.2 22.2 1.0
BR3 A:RXE402 3.3 63.5 1.0
N25 A:RXE402 3.3 36.8 1.0
CD2 A:PHE113 3.9 25.6 1.0
CG2 A:ILE174 4.1 27.4 1.0
CG A:PHE113 4.1 26.5 1.0
C27 A:RXE402 4.2 48.0 1.0
C30 A:RXE402 4.2 52.7 1.0
CB A:ILE174 4.2 22.3 1.0
CD1 A:ILE174 4.3 30.2 1.0
CE2 A:PHE113 4.3 24.1 1.0
CG1 A:VAL66 4.4 29.9 1.0
CB A:PHE113 4.4 26.2 1.0
CG1 A:ILE95 4.6 21.0 1.0
C24 A:RXE402 4.6 48.8 1.0
CD1 A:PHE113 4.7 28.1 1.0
C28 A:RXE402 4.7 52.0 1.0
CZ A:PHE113 4.9 24.4 1.0
CG1 A:ILE174 4.9 27.6 1.0
CD1 A:ILE95 5.0 26.2 1.0
CB A:VAL66 5.0 28.8 1.0

Bromine binding site 5 out of 8 in 7at5

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Bromine binding site 5 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


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 (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br405

b:175.6
occ:1.00
 BR1 B:RXE405 0.0 175.6 1.0
C28 B:RXE405 2.0 43.8 1.0
C30 B:RXE405 2.9 38.5 1.0
C27 B:RXE405 3.0 37.2 1.0
C22 B:RXE405 3.3 48.0 1.0
BR2 B:RXE405 3.3 79.0 1.0
N23 B:RXE405 3.5 40.2 1.0
SD B:MET163 4.1 53.9 1.0
CD1 B:LEU45 4.1 28.7 1.0
ND2 B:ASN118 4.1 81.0 1.0
C32 B:RXE405 4.2 35.6 1.0
C26 B:RXE405 4.3 30.5 1.0
CB B:LEU45 4.5 31.2 1.0
C21 B:RXE405 4.5 63.5 1.0
CB B:ASN118 4.5 63.7 1.0
C20 B:RXE405 4.6 57.7 1.0
CG B:ASN118 4.7 66.9 1.0
CG B:LEU45 4.7 38.7 1.0
CE B:MET163 4.7 34.8 1.0
C34 B:RXE405 4.8 35.8 1.0
C24 B:RXE405 4.8 37.8 1.0
C19 B:RXE405 4.8 56.9 1.0
CD2 B:LEU45 5.0 32.6 1.0

Bromine binding site 6 out of 8 in 7at5

Go back to Bromine Binding Sites List in 7at5
Bromine binding site 6 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


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 (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br405

b:79.0
occ:1.00
 BR2 B:RXE405 0.0 79.0 1.0
C30 B:RXE405 2.0 38.5 1.0
C32 B:RXE405 2.9 35.6 1.0
C28 B:RXE405 2.9 43.8 1.0
O B:VAL116 2.9 43.3 1.0
BR1 B:RXE405 3.3 175.6 1.0
BR3 B:RXE405 3.3 61.8 1.0
N B:VAL116 3.8 38.6 1.0
C B:VAL116 3.9 45.8 1.0
SD B:MET163 3.9 53.9 1.0
CG2 B:VAL66 3.9 31.5 1.0
CB B:VAL116 3.9 36.9 1.0
CA B:VAL116 4.1 40.2 1.0
C34 B:RXE405 4.2 35.8 1.0
C27 B:RXE405 4.3 37.2 1.0
CB B:ASN118 4.7 63.7 1.0
C26 B:RXE405 4.8 30.5 1.0
CG2 B:VAL116 4.8 36.6 1.0
CG B:MET163 4.8 45.5 1.0
N B:ASN118 4.9 47.4 1.0
CD2 B:HIS115 4.9 46.9 1.0
CG1 B:VAL116 4.9 42.9 1.0
C B:HIS115 5.0 35.2 1.0
NE2 B:HIS115 5.0 46.0 1.0

Bromine binding site 7 out of 8 in 7at5

Go back to Bromine Binding Sites List in 7at5
Bromine binding site 7 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


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 (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br405

b:61.8
occ:1.00
 BR3 B:RXE405 0.0 61.8 1.0
C32 B:RXE405 1.9 35.6 1.0
C34 B:RXE405 2.9 35.8 1.0
C30 B:RXE405 2.9 38.5 1.0
BR4 B:RXE405 3.3 98.1 1.0
BR2 B:RXE405 3.3 79.0 1.0
O B:GLU114 3.4 34.7 1.0
CD1 B:ILE95 3.6 25.7 1.0
CG2 B:VAL66 3.7 31.5 1.0
CB B:VAL66 4.0 26.0 1.0
CG2 B:VAL116 4.2 36.6 1.0
N B:VAL116 4.2 38.6 1.0
C26 B:RXE405 4.2 30.5 1.0
C28 B:RXE405 4.2 43.8 1.0
CG1 B:VAL66 4.3 27.8 1.0
CG1 B:ILE95 4.3 25.4 1.0
CB B:VAL116 4.5 36.9 1.0
CB B:PHE113 4.5 23.3 1.0
C B:GLU114 4.6 33.7 1.0
CG2 B:ILE174 4.6 28.0 1.0
SD B:MET163 4.7 53.9 1.0
C27 B:RXE405 4.7 37.2 1.0
CA B:HIS115 4.8 37.9 1.0
CG B:MET163 4.8 45.5 1.0
C B:HIS115 4.8 35.2 1.0
CA B:VAL116 5.0 40.2 1.0

Bromine binding site 8 out of 8 in 7at5

Go back to Bromine Binding Sites List in 7at5
Bromine binding site 8 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


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 (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br405

b:98.1
occ:1.00
 BR4 B:RXE405 0.0 98.1 1.0
C34 B:RXE405 1.9 35.8 1.0
C26 B:RXE405 2.9 30.5 1.0
C32 B:RXE405 2.9 35.6 1.0
O B:HOH656 3.2 11.3 0.6
N25 B:RXE405 3.3 35.3 1.0
BR3 B:RXE405 3.3 61.8 1.0
O B:HOH656 3.5 17.1 0.4
CG2 B:ILE174 3.9 28.0 1.0
CD2 B:PHE113 3.9 25.3 1.0
CB B:ILE174 4.1 22.9 1.0
CD1 B:ILE174 4.2 33.2 1.0
CG B:PHE113 4.2 25.3 1.0
C27 B:RXE405 4.2 37.2 1.0
C30 B:RXE405 4.2 38.5 1.0
CG1 B:VAL66 4.3 27.8 1.0
CE2 B:PHE113 4.4 23.8 1.0
CB B:PHE113 4.5 23.3 1.0
CG1 B:ILE95 4.6 25.4 1.0
C24 B:RXE405 4.6 37.8 1.0
C28 B:RXE405 4.8 43.8 1.0
CG1 B:ILE174 4.8 22.8 1.0
CD1 B:PHE113 4.8 26.6 1.0
CD1 B:ILE95 4.9 25.7 1.0
CB B:VAL66 4.9 26.0 1.0
CZ B:PHE113 4.9 23.7 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: Thu Jul 11 03:31:29 2024

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