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Bromine in PDB 3rps: Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol

Enzymatic activity of Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol

All present enzymatic activity of Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol:
2.7.11.1;

Protein crystallography data

The structure of Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol, PDB code: 3rps was solved by N.Bischoff, J.Raaf, B.Olsen, M.Bretner, O.-G.Issinger, K.Niefind, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.75 / 2.30
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 72.010, 72.010, 133.120, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 22.8

Other elements in 3rps:

The structure of Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol (pdb code 3rps). 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 Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol, PDB code: 3rps:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 3rps

Go back to Bromine Binding Sites List in 3rps
Bromine binding site 1 out of 4 in the Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br336

b:86.1
occ:1.00
 BRAB A:4B0336 0.0 86.1 1.0
CAK A:4B0336 1.9 84.8 1.0
CAM A:4B0336 2.8 83.5 1.0
CAL A:4B0336 2.9 86.2 1.0
BRAD A:4B0336 3.2 88.2 1.0
BRAC A:4B0336 3.3 84.9 1.0
CG1 A:VAL66 3.7 39.1 1.0
CB A:VAL66 4.0 41.4 1.0
CAO A:4B0336 4.1 83.4 1.0
CAN A:4B0336 4.2 85.7 1.0
CD1 A:ILE95 4.2 46.2 1.0
CG2 A:VAL66 4.3 42.3 1.0
CG1 A:ILE95 4.4 40.8 1.0
CD2 A:PHE113 4.4 38.4 1.0
CB A:PHE113 4.5 42.5 1.0
CG2 A:ILE174 4.6 31.7 1.0
CG A:PHE113 4.6 41.0 1.0
CAP A:4B0336 4.7 84.0 1.0
O A:GLU114 4.7 55.9 1.0

Bromine binding site 2 out of 4 in 3rps

Go back to Bromine Binding Sites List in 3rps
Bromine binding site 2 out of 4 in the Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br336

b:84.9
occ:1.00
 BRAC A:4B0336 0.0 84.9 1.0
CAL A:4B0336 1.9 86.2 1.0
CAK A:4B0336 2.8 84.8 1.0
CAN A:4B0336 2.9 85.7 1.0
BRAB A:4B0336 3.3 86.1 1.0
O A:ASN117 3.3 75.2 1.0
BRAE A:4B0336 3.4 97.8 1.0
CG2 A:VAL66 3.9 42.3 1.0
CG1 A:VAL66 4.1 39.1 1.0
C A:ASN117 4.1 78.4 1.0
CAM A:4B0336 4.2 83.5 1.0
CAP A:4B0336 4.2 84.0 1.0
CD1 A:LEU45 4.2 47.7 1.0
N A:ASN117 4.2 77.5 1.0
SD A:MET163 4.5 53.6 1.0
CB A:VAL66 4.5 41.4 1.0
CAO A:4B0336 4.7 83.4 1.0
N A:VAL116 4.8 68.8 1.0
CA A:ASN117 4.8 80.0 1.0
N A:ASN118 4.9 80.3 1.0
CG A:MET163 4.9 48.4 1.0
CB A:VAL116 4.9 71.7 1.0

Bromine binding site 3 out of 4 in 3rps

Go back to Bromine Binding Sites List in 3rps
Bromine binding site 3 out of 4 in the Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br336

b:88.2
occ:1.00
 BRAD A:4B0336 0.0 88.2 1.0
CAM A:4B0336 1.9 83.5 1.0
CAK A:4B0336 2.8 84.8 1.0
CAO A:4B0336 2.9 83.4 1.0
BRAB A:4B0336 3.2 86.1 1.0
NAI A:4B0336 3.3 82.2 1.0
NZ A:LYS68 3.4 50.4 1.0
CB A:ILE174 3.9 32.4 1.0
CD1 A:ILE174 4.0 30.3 1.0
CE A:LYS68 4.0 48.1 1.0
CD A:LYS68 4.1 47.7 1.0
CAP A:4B0336 4.2 84.0 1.0
CAL A:4B0336 4.2 86.2 1.0
CE2 A:PHE113 4.3 37.8 1.0
CG1 A:ILE174 4.4 30.2 1.0
CG2 A:ILE174 4.4 31.7 1.0
CD2 A:PHE113 4.5 38.4 1.0
NAJ A:4B0336 4.5 81.2 1.0
N A:ASP175 4.6 30.8 1.0
CAN A:4B0336 4.7 85.7 1.0
CZ A:PHE113 4.9 38.2 1.0
CG1 A:VAL53 4.9 50.8 1.0
NAQ A:4B0336 4.9 80.6 1.0

Bromine binding site 4 out of 4 in 3rps

Go back to Bromine Binding Sites List in 3rps
Bromine binding site 4 out of 4 in the Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Human CK2ALPHA in Complex with the Atp-Competitive Inhibitor 3-(4,5,6,7-Tetrabromo-1H-Benzotriazol-1-Yl)Propan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br336

b:97.8
occ:1.00
 BRAE A:4B0336 0.0 97.8 1.0
CAN A:4B0336 1.9 85.7 1.0
CAP A:4B0336 2.9 84.0 1.0
CAL A:4B0336 2.9 86.2 1.0
CAH A:4B0336 3.2 78.3 1.0
BRAC A:4B0336 3.4 84.9 1.0
NAQ A:4B0336 3.4 80.6 1.0
OD1 A:ASN118 3.8 84.6 1.0
O A:ASN118 3.9 74.3 1.0
CA A:ASN118 3.9 79.8 1.0
O A:ASN117 4.0 75.2 1.0
SD A:MET163 4.1 53.6 1.0
CB A:LEU45 4.1 54.0 1.0
CAO A:4B0336 4.2 83.4 1.0
CAK A:4B0336 4.2 84.8 1.0
C A:ASN118 4.3 76.4 1.0
CD1 A:LEU45 4.4 47.7 1.0
O A:LEU45 4.5 65.5 1.0
CAG A:4B0336 4.6 75.1 1.0
NAJ A:4B0336 4.6 81.2 1.0
C A:ASN117 4.7 78.4 1.0
N A:ASN118 4.7 80.3 1.0
CG A:ASN118 4.7 86.3 1.0
CAM A:4B0336 4.7 83.5 1.0
CB A:ASN118 4.8 84.1 1.0
CG A:LEU45 4.9 52.6 1.0
CE A:MET163 4.9 51.3 1.0
CG2 A:VAL53 4.9 54.3 1.0
C A:LEU45 5.0 62.0 1.0

Reference:

N.Bischoff, J.Raaf, B.Olsen, M.Bretner, O.G.Issinger, K.Niefind. Enzymatic Activity with An Incomplete Catalytic Spine - Insights From A Comparative Structural Analysis of Human CK2ALPHA and Its Paralogous Isoform CK2ALPHA' Mol.Cell.Biochem. V. 356 57 2011.
ISSN: ISSN 0300-8177
PubMed: 21739153
DOI: 10.1007/S11010-011-0948-5
Page generated: Sat Dec 12 02:15:14 2020

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