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Bromine in PDB 5cqw: Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry

Enzymatic activity of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry

All present enzymatic activity of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry:
2.7.11.1;

Protein crystallography data

The structure of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry, PDB code: 5cqw was solved by K.Niefind, A.Schnitzler, R.Swider, M.Maslyk, A.Ramos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.93 / 2.65
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.092, 127.092, 126.836, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 22.9

Other elements in 5cqw:

The structure of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry (pdb code 5cqw). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry, PDB code: 5cqw:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5cqw

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Bromine binding site 1 out of 8 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


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Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:68.0
occ:1.00
 BR1 A:JRJ401 0.0 68.0 1.0
C14 A:JRJ401 1.8 36.7 1.0
C16 A:JRJ401 2.8 30.5 1.0
C13 A:JRJ401 2.9 24.7 1.0
O A:VAL116 3.1 75.8 1.0
BR2 A:JRJ401 3.4 66.4 1.0
N12 A:JRJ401 3.4 65.3 1.0
SD A:MET163 3.9 55.5 1.0
N A:VAL116 4.0 67.8 1.0
C A:VAL116 4.0 69.5 1.0
CB A:VAL116 4.1 63.9 1.0
C18 A:JRJ401 4.1 50.0 1.0
C22 A:JRJ401 4.2 43.6 1.0
CG2 A:VAL66 4.2 38.5 1.0
CA A:VAL116 4.2 57.9 1.0
CB A:ASN118 4.3 56.2 1.0
CG A:MET163 4.3 49.0 1.0
N11 A:JRJ401 4.6 52.9 1.0
CD1 A:LEU45 4.7 49.9 1.0
C20 A:JRJ401 4.7 31.3 1.0
N A:ASN118 4.8 80.4 1.0
CB A:MET163 4.9 43.2 1.0
CG2 A:VAL116 4.9 39.4 1.0
CG1 A:VAL116 5.0 64.3 1.0

Bromine binding site 2 out of 8 in 5cqw

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Bromine binding site 2 out of 8 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


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Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:66.4
occ:1.00
 BR2 A:JRJ401 0.0 66.4 1.0
C16 A:JRJ401 2.0 30.5 1.0
C18 A:JRJ401 2.9 50.0 1.0
C14 A:JRJ401 2.9 36.7 1.0
O A:GLU114 3.1 52.9 1.0
BR3 A:JRJ401 3.3 0.7 1.0
BR1 A:JRJ401 3.4 68.0 1.0
CG2 A:VAL66 3.7 38.5 1.0
CD1 A:ILE95 3.9 36.5 1.0
CB A:VAL66 4.0 43.5 1.0
N A:VAL116 4.2 67.8 1.0
CG1 A:VAL66 4.3 36.9 1.0
CG2 A:VAL116 4.3 39.4 1.0
C A:GLU114 4.3 55.6 1.0
C13 A:JRJ401 4.3 24.7 1.0
C20 A:JRJ401 4.3 31.3 1.0
CB A:PHE113 4.4 35.1 1.0
CB A:VAL116 4.5 63.9 1.0
CA A:HIS115 4.5 66.0 1.0
C A:HIS115 4.6 72.8 1.0
CG1 A:ILE95 4.7 34.3 1.0
CG A:MET163 4.8 49.0 1.0
C22 A:JRJ401 4.8 43.6 1.0
CG2 A:ILE174 4.9 39.4 1.0
N A:HIS115 4.9 66.4 1.0
CA A:VAL116 4.9 57.9 1.0

Bromine binding site 3 out of 8 in 5cqw

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Bromine binding site 3 out of 8 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:0.7
occ:1.00
 BR3 A:JRJ401 0.0 0.7 1.0
C18 A:JRJ401 1.9 50.0 1.0
C16 A:JRJ401 2.9 30.5 1.0
C20 A:JRJ401 3.0 31.3 1.0
BR2 A:JRJ401 3.3 66.4 1.0
O A:HOH537 3.4 23.0 1.0
BR4 A:JRJ401 3.5 81.2 1.0
CD2 A:PHE113 3.7 34.4 1.0
CG A:PHE113 3.7 43.3 1.0
CB A:PHE113 3.9 35.1 1.0
C14 A:JRJ401 4.2 36.7 1.0
CG1 A:VAL66 4.2 36.9 1.0
C22 A:JRJ401 4.2 43.6 1.0
CE2 A:PHE113 4.2 33.9 1.0
CD1 A:PHE113 4.3 41.3 1.0
CG2 A:ILE174 4.3 39.4 1.0
CB A:ILE174 4.4 38.8 1.0
CD1 A:ILE174 4.4 41.0 1.0
CG1 A:ILE95 4.6 34.3 1.0
C13 A:JRJ401 4.7 24.7 1.0
CZ A:PHE113 4.7 42.8 1.0
CE1 A:PHE113 4.8 45.8 1.0
CB A:VAL66 4.8 43.5 1.0
CD1 A:ILE95 4.8 36.5 1.0
CD A:LYS68 4.9 72.8 1.0

Bromine binding site 4 out of 8 in 5cqw

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Bromine binding site 4 out of 8 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:81.2
occ:1.00
 BR4 A:JRJ401 0.0 81.2 1.0
C20 A:JRJ401 2.0 31.3 1.0
C22 A:JRJ401 2.9 43.6 1.0
C18 A:JRJ401 3.0 50.0 1.0
N23 A:JRJ401 3.4 37.3 1.0
BR3 A:JRJ401 3.5 0.7 1.0
OD1 A:ASP175 3.6 64.2 1.0
CD1 A:ILE174 3.8 41.0 1.0
CG2 A:VAL53 3.8 35.4 1.0
CD A:LYS68 4.0 72.8 1.0
CG1 A:VAL53 4.1 38.3 1.0
OD2 A:ASP175 4.1 62.4 1.0
CG A:ASP175 4.2 65.7 1.0
C13 A:JRJ401 4.2 24.7 1.0
O A:HOH537 4.3 23.0 1.0
C16 A:JRJ401 4.3 30.5 1.0
NZ A:LYS68 4.5 90.8 1.0
CB A:VAL53 4.6 40.6 1.0
CE A:LYS68 4.6 85.6 1.0
N11 A:JRJ401 4.7 52.9 1.0
CG A:LYS68 4.8 41.5 1.0
C14 A:JRJ401 4.8 36.7 1.0
CG1 A:ILE174 4.9 39.2 1.0

Bromine binding site 5 out of 8 in 5cqw

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Bromine binding site 5 out of 8 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:75.6
occ:1.00
 BR1 B:JRJ401 0.0 75.6 1.0
C14 B:JRJ401 1.8 63.5 1.0
C16 B:JRJ401 2.8 33.4 1.0
C13 B:JRJ401 2.9 48.3 1.0
O B:VAL116 3.0 71.7 1.0
BR2 B:JRJ401 3.3 71.2 1.0
N12 B:JRJ401 3.4 75.2 1.0
N B:VAL116 3.8 63.3 1.0
C B:VAL116 4.0 74.4 1.0
CB B:VAL116 4.1 64.0 1.0
CG2 B:VAL66 4.1 39.7 1.0
C18 B:JRJ401 4.1 40.0 1.0
CA B:VAL116 4.2 64.5 1.0
SD B:MET163 4.2 57.4 1.0
C22 B:JRJ401 4.2 47.2 1.0
CB B:ASN118 4.4 65.2 1.0
N11 B:JRJ401 4.6 88.6 1.0
CG B:MET163 4.7 50.2 1.0
C20 B:JRJ401 4.7 27.3 1.0
NE2 B:HIS115 4.9 77.6 1.0
N B:ASN118 4.9 80.5 1.0
CD1 B:LEU45 4.9 55.1 1.0
CD2 B:HIS115 4.9 73.9 1.0
C B:HIS115 5.0 66.7 1.0
CG2 B:VAL116 5.0 51.3 1.0
CG1 B:VAL116 5.0 64.1 1.0

Bromine binding site 6 out of 8 in 5cqw

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Bromine binding site 6 out of 8 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:71.2
occ:1.00
 BR2 B:JRJ401 0.0 71.2 1.0
C16 B:JRJ401 2.0 33.4 1.0
C18 B:JRJ401 2.9 40.0 1.0
C14 B:JRJ401 2.9 63.5 1.0
O B:GLU114 3.0 54.5 1.0
BR3 B:JRJ401 3.3 91.8 1.0
BR1 B:JRJ401 3.3 75.6 1.0
CD1 B:ILE95 3.7 38.8 1.0
CG2 B:VAL66 3.8 39.7 1.0
CB B:VAL66 4.0 39.5 1.0
N B:VAL116 4.2 63.3 1.0
C B:GLU114 4.2 52.7 1.0
C13 B:JRJ401 4.3 48.3 1.0
CG1 B:VAL66 4.3 39.0 1.0
CB B:PHE113 4.3 38.4 1.0
CG2 B:VAL116 4.3 51.3 1.0
C20 B:JRJ401 4.3 27.3 1.0
CA B:HIS115 4.5 66.0 1.0
CB B:VAL116 4.5 64.0 1.0
CG1 B:ILE95 4.5 38.1 1.0
C B:HIS115 4.6 66.7 1.0
C22 B:JRJ401 4.9 47.2 1.0
N B:HIS115 4.9 67.6 1.0
CA B:VAL116 5.0 64.5 1.0

Bromine binding site 7 out of 8 in 5cqw

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Bromine binding site 7 out of 8 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:91.8
occ:1.00
 BR3 B:JRJ401 0.0 91.8 1.0
C18 B:JRJ401 1.9 40.0 1.0
C16 B:JRJ401 2.9 33.4 1.0
C20 B:JRJ401 3.0 27.3 1.0
BR2 B:JRJ401 3.3 71.2 1.0
O B:HOH541 3.4 19.2 1.0
BR4 B:JRJ401 3.5 80.1 1.0
CD2 B:PHE113 3.7 38.3 1.0
CG B:PHE113 3.8 38.0 1.0
CB B:PHE113 3.9 38.4 1.0
C14 B:JRJ401 4.2 63.5 1.0
C22 B:JRJ401 4.2 47.2 1.0
CG1 B:VAL66 4.3 39.0 1.0
CE2 B:PHE113 4.3 38.1 1.0
CD1 B:PHE113 4.3 48.3 1.0
CG2 B:ILE174 4.3 41.9 1.0
CG1 B:ILE95 4.4 38.1 1.0
CB B:ILE174 4.5 40.7 1.0
CD1 B:ILE174 4.5 42.1 1.0
CD1 B:ILE95 4.7 38.8 1.0
C13 B:JRJ401 4.7 48.3 1.0
CZ B:PHE113 4.8 42.9 1.0
CE1 B:PHE113 4.8 53.4 1.0
CB B:VAL66 4.8 39.5 1.0
CD B:LYS68 5.0 71.7 1.0

Bromine binding site 8 out of 8 in 5cqw

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Bromine binding site 8 out of 8 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:80.1
occ:1.00
 BR4 B:JRJ401 0.0 80.1 1.0
C20 B:JRJ401 2.0 27.3 1.0
C22 B:JRJ401 2.9 47.2 1.0
C18 B:JRJ401 3.0 40.0 1.0
N23 B:JRJ401 3.4 56.9 1.0
BR3 B:JRJ401 3.5 91.8 1.0
OD1 B:ASP175 3.6 49.4 1.0
CD1 B:ILE174 3.8 42.1 1.0
CG2 B:VAL53 3.8 38.7 1.0
CD B:LYS68 3.9 71.7 1.0
OD2 B:ASP175 4.1 62.3 1.0
C13 B:JRJ401 4.2 48.3 1.0
CG B:ASP175 4.2 59.4 1.0
CG1 B:VAL53 4.3 37.9 1.0
C16 B:JRJ401 4.3 33.4 1.0
O B:HOH541 4.4 19.2 1.0
CE B:LYS68 4.5 85.7 1.0
CB B:VAL53 4.7 45.0 1.0
N11 B:JRJ401 4.7 88.6 1.0
C14 B:JRJ401 4.8 63.5 1.0
CG B:LYS68 4.8 42.6 1.0
CG1 B:ILE174 5.0 40.6 1.0

Reference:

R.Swider, M.Maslyk, J.M.Zapico, C.Coderch, R.Panchuk, N.Skorokhyd, A.Schnitzler, K.Niefind, B.De Pascual-Teresa, A.Ramos. Synthesis, Biological Activity and Structural Study of New Benzotriazole-Based Protein Kinase CK2 Inhibitors Rsc Adv V. 5 72482 2015.
ISSN: ESSN 2046-2069
DOI: 10.1039/C5RA12114K
Page generated: Wed Jul 10 23:22:43 2024

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