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Bromine in PDB 6spx: Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502

Enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502

All present enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502:
2.7.11.1;

Protein crystallography data

The structure of Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502, PDB code: 6spx was solved by K.Niefind, A.Schnitzler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.72 / 1.99
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.761, 45.717, 63.727, 90.00, 110.69, 90.00
R / Rfree (%) 18.4 / 22.3

Bromine Binding Sites:

The binding sites of Bromine atom in the Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502 (pdb code 6spx). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502, PDB code: 6spx:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 6spx

Go back to Bromine Binding Sites List in 6spx
Bromine binding site 1 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502


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 in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br101

b:41.1
occ:1.00
 BR2 B:9AB101 0.0 41.1 1.0
CCO B:9AB101 1.9 40.3 1.0
CCQ B:9AB101 2.8 46.1 1.0
CCP B:9AB101 2.9 42.4 1.0
BR1 B:9AB101 3.1 65.2 1.0
O A:GLU114 3.2 30.2 1.0
BR3 B:9AB101 3.4 46.2 1.0
CG2 A:VAL66 3.6 29.5 1.0
CD1 A:ILE95 3.7 27.2 1.0
CB A:VAL66 3.9 31.0 1.0
CCS B:9AB101 4.1 37.1 1.0
CCR B:9AB101 4.2 51.6 1.0
N A:VAL116 4.3 33.0 1.0
CB A:PHE113 4.3 27.2 1.0
C A:GLU114 4.4 31.5 1.0
CG1 A:VAL66 4.4 27.8 1.0
CG2 A:VAL116 4.4 35.7 1.0
CG1 A:ILE95 4.4 30.1 1.0
CA A:HIS115 4.6 35.8 1.0
CB A:VAL116 4.6 39.0 1.0
CCT B:9AB101 4.7 38.0 1.0
C A:HIS115 4.7 34.8 1.0
CG2 A:ILE174 4.8 24.6 1.0
CG A:MET163 4.8 28.1 1.0
N A:HIS115 5.0 34.5 1.0

Bromine binding site 2 out of 4 in 6spx

Go back to Bromine Binding Sites List in 6spx
Bromine binding site 2 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502


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 in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br101

b:46.2
occ:1.00
 BR3 B:9AB101 0.0 46.2 1.0
CCP B:9AB101 1.9 42.4 1.0
CCO B:9AB101 2.9 40.3 1.0
CCR B:9AB101 2.9 51.6 1.0
O A:VAL116 3.1 42.1 1.0
BR4 B:9AB101 3.3 77.1 1.0
BR2 B:9AB101 3.4 41.1 1.0
SD A:MET163 4.0 28.9 1.0
N A:VAL116 4.0 33.0 1.0
CG2 A:VAL66 4.0 29.5 1.0
C A:VAL116 4.0 39.5 1.0
CB A:VAL116 4.1 39.0 1.0
CCQ B:9AB101 4.1 46.1 1.0
CCT B:9AB101 4.2 38.0 1.0
CB A:ASN118 4.2 36.3 1.0
CA A:VAL116 4.3 37.0 1.0
CG A:MET163 4.4 28.1 1.0
CCS B:9AB101 4.6 37.1 1.0
ND1 A:HIS115 4.6 40.8 1.0
CE1 A:HIS115 4.7 40.1 1.0
N A:ASN118 4.7 36.5 1.0
CB A:MET163 4.9 25.6 1.0

Bromine binding site 3 out of 4 in 6spx

Go back to Bromine Binding Sites List in 6spx
Bromine binding site 3 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502


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 in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br101

b:65.2
occ:1.00
 BR1 B:9AB101 0.0 65.2 1.0
CCQ B:9AB101 1.9 46.1 1.0
CCO B:9AB101 2.8 40.3 1.0
CCS B:9AB101 2.8 37.1 1.0
BR2 B:9AB101 3.1 41.1 1.0
NBS B:9AB101 3.2 35.8 1.0
O A:HOH606 3.3 22.2 1.0
O B:HOH201 3.3 31.3 1.0
CD2 A:PHE113 3.5 26.0 1.0
CG A:PHE113 3.7 26.3 1.0
CB A:PHE113 3.9 27.2 1.0
CCP B:9AB101 4.1 42.4 1.0
CCT B:9AB101 4.1 38.0 1.0
CE2 A:PHE113 4.1 25.3 1.0
CG1 A:VAL66 4.2 27.8 1.0
CG2 A:ILE174 4.2 24.6 1.0
CB A:ILE174 4.3 23.6 1.0
CD1 A:ILE174 4.4 27.3 1.0
CG1 A:ILE95 4.4 30.1 1.0
CD1 A:PHE113 4.5 25.9 1.0
CB A:VAL66 4.5 31.0 1.0
CBA B:9AB101 4.5 35.3 1.0
CCR B:9AB101 4.6 51.6 1.0
CD1 A:ILE95 4.7 27.2 1.0
CZ A:PHE113 4.8 30.2 1.0
CG1 A:ILE174 4.9 20.2 1.0
CE1 A:PHE113 5.0 27.4 1.0
NDB B:9AB101 5.0 36.9 1.0

Bromine binding site 4 out of 4 in 6spx

Go back to Bromine Binding Sites List in 6spx
Bromine binding site 4 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502


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 in Complex with the CK2BETA-Competitive Bisubstrate Inhibitor ARC1502 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br101

b:77.1
occ:1.00
 BR4 B:9AB101 0.0 77.1 1.0
CCR B:9AB101 1.9 51.6 1.0
CCP B:9AB101 2.8 42.4 1.0
CCT B:9AB101 2.9 38.0 1.0
O A:HOH634 2.9 33.5 1.0
CBL B:9AB101 3.3 44.6 1.0
BR3 B:9AB101 3.3 46.2 1.0
NDB B:9AB101 3.4 36.9 1.0
SD A:MET163 3.7 28.9 1.0
CD1 A:LEU45 4.0 33.2 1.0
CCS B:9AB101 4.1 37.1 1.0
CCO B:9AB101 4.1 40.3 1.0
ND2 A:ASN118 4.4 36.3 1.0
CCQ B:9AB101 4.6 46.1 1.0
CBA B:9AB101 4.7 35.3 1.0
CE A:MET163 4.7 22.9 1.0
CBI B:9AB101 4.7 55.6 1.0
CB A:ASN118 4.7 36.3 1.0

Reference:

K.Niefind, A.Schnitzler, A.Uri, M.Pietsch, J.Jose, C.Nienberg, M.Steinkrueger, K.Viht. Unexpected CK2 Beta-Antagonistic Functionality of Bisubstrate Inhibitors Targeting Protein Kinase CK2 Bioorg.Chem. 2020.
ISSN: ISSN 0045-2068
DOI: 10.1016/J.BIOORG.2020.103608
Page generated: Thu Jul 11 02:38:35 2024

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