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Bromine in PDB 1zoe: Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors

Enzymatic activity of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors

All present enzymatic activity of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors:
2.7.1.37;

Protein crystallography data

The structure of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors, PDB code: 1zoe was solved by R.Battistutta, M.Mazzorana, S.Sarno, Z.Kazimierczuk, G.Zanotti, L.A.Pinna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.47 / 1.77
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 143.454, 60.781, 45.938, 90.00, 103.44, 90.00
R / Rfree (%) 21.1 / 27.7

Other elements in 1zoe:

The structure of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors (pdb code 1zoe). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors, PDB code: 1zoe:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 1zoe

Go back to Bromine Binding Sites List in 1zoe
Bromine binding site 1 out of 4 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:38.0
occ:1.00
BR1 A:K25501 0.0 38.0 1.0
C2 A:K25501 1.9 15.2 1.0
C3 A:K25501 2.9 15.6 1.0
C5 A:K25501 2.9 11.0 1.0
BR9 A:K25501 3.3 30.8 1.0
BR11 A:K25501 3.4 27.8 1.0
O A:GLU114 3.4 24.1 1.0
CG1 A:ILE66 3.7 29.3 1.0
CG2 A:VAL116 3.9 32.1 1.0
CG2 A:VAL95 4.1 20.3 1.0
C4 A:K25501 4.2 15.4 1.0
CB A:ILE66 4.2 20.9 1.0
C7 A:K25501 4.2 14.8 1.0
CB A:VAL116 4.3 33.5 1.0
CG2 A:ILE66 4.4 10.8 1.0
CG2 A:ILE174 4.4 17.4 1.0
CD1 A:ILE66 4.5 21.4 1.0
N A:VAL116 4.5 23.9 1.0
C A:GLU114 4.5 23.0 1.0
CG A:MET163 4.6 26.4 1.0
C8 A:K25501 4.7 11.4 1.0
CB A:PHE113 4.7 31.7 1.0
C A:TYR115 4.9 23.1 1.0
CA A:TYR115 4.9 22.8 1.0

Bromine binding site 2 out of 4 in 1zoe

Go back to Bromine Binding Sites List in 1zoe
Bromine binding site 2 out of 4 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:30.8
occ:1.00
BR9 A:K25501 0.0 30.8 1.0
C3 A:K25501 1.9 15.6 1.0
C4 A:K25501 2.9 15.4 1.0
C2 A:K25501 2.9 15.2 1.0
O A:VAL116 3.2 38.3 1.0
BR1 A:K25501 3.3 38.0 1.0
BR10 A:K25501 3.4 44.9 1.0
CD1 A:ILE66 3.7 21.4 1.0
CB A:VAL116 3.8 33.5 1.0
C2 A:DMS701 3.8 31.0 1.0
SD A:MET163 3.9 27.9 1.0
CG A:MET163 4.1 26.4 1.0
S A:DMS701 4.1 47.1 1.0
CG1 A:ILE66 4.1 29.3 1.0
C A:VAL116 4.1 28.2 1.0
N A:VAL116 4.1 23.9 1.0
C8 A:K25501 4.2 11.4 1.0
C5 A:K25501 4.2 11.0 1.0
CA A:VAL116 4.3 24.5 1.0
O A:DMS701 4.4 58.2 1.0
CB A:ASN118 4.5 26.2 1.0
CG2 A:VAL116 4.6 32.1 1.0
CB A:MET163 4.7 24.3 1.0
CG1 A:VAL116 4.7 34.0 1.0
C7 A:K25501 4.7 14.8 1.0
N A:ASN118 4.9 35.5 1.0

Bromine binding site 3 out of 4 in 1zoe

Go back to Bromine Binding Sites List in 1zoe
Bromine binding site 3 out of 4 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:44.9
occ:1.00
BR10 A:K25501 0.0 44.9 1.0
C4 A:K25501 1.9 15.4 1.0
C8 A:K25501 2.8 11.4 1.0
C3 A:K25501 2.9 15.6 1.0
N6 A:K25501 3.2 21.8 1.0
O A:HOH1018 3.4 20.4 1.0
O A:DMS701 3.4 58.2 1.0
O A:HOH1209 3.4 53.3 1.0
BR9 A:K25501 3.4 30.8 1.0
O A:HOH1048 3.4 32.1 1.0
SD A:MET163 3.7 27.9 1.0
C7 A:K25501 4.2 14.8 1.0
C2 A:K25501 4.2 15.2 1.0
S A:DMS701 4.2 47.1 1.0
CG2 A:VAL45 4.3 42.6 1.0
O A:VAL45 4.4 31.1 1.0
C2 A:DMS701 4.5 31.0 1.0
C13 A:K25501 4.6 18.9 1.0
CB A:VAL45 4.6 19.0 1.0
C A:VAL45 4.7 28.8 1.0
C5 A:K25501 4.7 11.0 1.0
CE A:MET163 4.8 18.9 1.0
ND2 A:ASN118 5.0 20.9 1.0
CG A:MET163 5.0 26.4 1.0
CG1 A:VAL53 5.0 14.6 1.0
N14 A:K25501 5.0 12.7 1.0

Bromine binding site 4 out of 4 in 1zoe

Go back to Bromine Binding Sites List in 1zoe
Bromine binding site 4 out of 4 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:27.8
occ:1.00
BR11 A:K25501 0.0 27.8 1.0
C5 A:K25501 1.9 11.0 1.0
C7 A:K25501 2.9 14.8 1.0
O A:HOH1344 2.9 37.4 1.0
C2 A:K25501 2.9 15.2 1.0
N14 A:K25501 3.3 12.7 1.0
BR1 A:K25501 3.4 38.0 1.0
CD2 A:PHE113 3.5 25.8 1.0
CL A:CL601 3.7 29.1 1.0
CG A:PHE113 3.7 31.0 1.0
CE2 A:PHE113 4.0 24.9 1.0
CG2 A:ILE174 4.0 17.4 1.0
CG2 A:VAL95 4.1 20.3 1.0
CB A:PHE113 4.1 31.7 1.0
C8 A:K25501 4.1 11.4 1.0
CB A:ILE174 4.2 19.7 1.0
C3 A:K25501 4.2 15.6 1.0
CG2 A:ILE66 4.3 10.8 1.0
CD1 A:PHE113 4.4 21.5 1.0
CD1 A:ILE174 4.6 26.6 1.0
CZ A:PHE113 4.6 16.2 1.0
C13 A:K25501 4.6 18.9 1.0
C4 A:K25501 4.7 15.4 1.0
CE1 A:PHE113 4.7 14.1 1.0
CB A:ILE66 4.9 20.9 1.0
CG1 A:VAL95 5.0 15.3 1.0
CG1 A:ILE174 5.0 26.4 1.0
CB A:VAL95 5.0 21.6 1.0

Reference:

R.Battistutta, M.Mazzorana, S.Sarno, Z.Kazimierczuk, G.Zanotti, L.A.Pinna. Inspecting the Structure-Activity Relationship of Protein Kinase CK2 Inhibitors Derived From Tetrabromo-Benzimidazole. Chem.Biol. V. 12 1211 2005.
ISSN: ISSN 1074-5521
PubMed: 16298300
DOI: 10.1016/J.CHEMBIOL.2005.08.015
Page generated: Sat Dec 12 02:04:57 2020

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