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Chlorine 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:

Bromine (Br) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3rps

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Chlorine 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 Chlorine with other atoms in the Cl 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:Cl338

b:37.4
occ:1.00
 O A:HOH359 2.5 25.8 1.0
ND1 A:HIS148 2.8 24.9 1.0
O A:HOH348 2.9 30.3 1.0
N A:ALA315 3.3 32.9 1.0
CG A:HIS148 3.6 25.1 1.0
CE1 A:HIS148 3.7 27.4 1.0
CB A:THR314 3.7 33.4 1.0
CG2 A:VAL11 3.8 38.8 1.0
CB A:HIS148 3.8 28.6 1.0
CB A:ALA315 3.9 31.8 1.0
CA A:THR314 4.0 31.9 1.0
C A:THR314 4.1 31.0 1.0
CE2 A:TYR12 4.2 41.1 1.0
CA A:ALA315 4.2 32.4 1.0
OD1 A:ASP145 4.2 35.8 1.0
OG1 A:THR314 4.4 34.5 1.0
CD2 A:TYR12 4.4 41.3 1.0
CB A:TYR211 4.6 31.1 1.0
NE2 A:HIS148 4.7 27.7 1.0
CD2 A:HIS148 4.7 25.8 1.0
CG2 A:THR314 4.7 33.0 1.0
O A:HOH350 4.9 29.7 1.0
N A:ARG316 4.9 38.5 1.0
O A:LEU144 5.0 32.9 1.0

Chlorine binding site 2 out of 4 in 3rps

Go back to Chlorine Binding Sites List in 3rps
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl339

b:42.8
occ:1.00
 NH1 A:ARG155 2.9 31.9 1.0
N A:ASN189 3.4 42.0 1.0
O A:HOH389 3.5 31.6 1.0
CD1 A:TYR188 3.8 34.1 1.0
CZ A:ARG155 3.8 28.2 1.0
CB A:ASN189 3.8 45.3 1.0
NH2 A:ARG155 3.8 29.2 1.0
CA A:TYR188 4.0 40.7 1.0
CB A:TYR188 4.2 38.5 1.0
CA A:ASN189 4.2 42.6 1.0
C A:TYR188 4.2 41.3 1.0
CG A:TYR188 4.5 37.6 1.0
O A:HOH368 4.5 45.9 1.0
CG A:GLU180 4.6 41.4 1.0
O A:ASN189 4.7 36.0 1.0
OE1 A:GLU180 4.7 44.2 1.0
CE1 A:TYR188 4.7 35.9 1.0
OH A:TYR209 4.7 31.0 1.0
CG A:ASN189 4.9 45.2 1.0
OD1 A:ASN189 5.0 47.8 1.0
C A:ASN189 5.0 40.5 1.0

Chlorine binding site 3 out of 4 in 3rps

Go back to Chlorine Binding Sites List in 3rps
Chlorine 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 Chlorine with other atoms in the Cl 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
B:Cl337

b:41.9
occ:1.00
 ND1 B:HIS148 3.2 32.6 1.0
O B:HOH414 3.2 32.2 1.0
N B:ALA315 3.4 33.6 1.0
O B:HOH353 3.6 33.8 1.0
CB B:ALA315 3.8 29.9 1.0
CG2 B:VAL11 3.9 42.8 1.0
CB B:THR314 4.0 35.8 1.0
CB B:HIS148 4.0 30.2 1.0
CG B:HIS148 4.0 28.7 1.0
CE2 B:TYR12 4.1 32.1 1.0
CA B:THR314 4.1 35.6 1.0
CE1 B:HIS148 4.2 30.8 1.0
CA B:ALA315 4.2 30.9 1.0
C B:THR314 4.3 33.8 1.0
CD2 B:TYR12 4.3 33.3 1.0
CG2 B:THR314 4.5 37.8 1.0
CB B:TYR211 4.6 32.2 1.0

Chlorine binding site 4 out of 4 in 3rps

Go back to Chlorine Binding Sites List in 3rps
Chlorine 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 Chlorine with other atoms in the Cl 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
B:Cl338

b:44.2
occ:1.00
 O B:HOH376 3.3 44.1 1.0
NH1 B:ARG155 3.4 33.1 1.0
N B:ASN189 3.4 39.6 1.0
CB B:ASN189 3.7 44.0 1.0
NH2 B:ARG155 3.7 29.3 1.0
ND2 B:ASN189 3.8 53.5 1.0
CZ B:ARG155 4.0 30.8 1.0
CD1 B:TYR188 4.0 36.5 1.0
CG B:ASN189 4.1 46.0 1.0
CB B:TYR188 4.1 36.6 1.0
CA B:ASN189 4.2 41.5 1.0
OE1 B:GLU180 4.2 43.4 1.0
CA B:TYR188 4.2 37.7 1.0
C B:TYR188 4.3 38.8 1.0
CG B:GLU180 4.4 40.4 1.0
NH1 B:ARG80 4.4 44.4 1.0
CG B:TYR188 4.6 35.6 1.0
CD B:GLU180 4.8 38.9 1.0
CB B:GLU180 4.9 36.7 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 10:07:46 2020

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