Atomistry » Bromine » PDB 3r3x-3tv4 » 3rps
Atomistry »
  Bromine »
    PDB 3r3x-3tv4 »
      3rps »

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: Wed Jul 10 20:18:39 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy