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Bromine in PDB 1zoh: 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: 1zoh 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) 15.39 / 1.81
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 143.560, 61.090, 44.690, 90.00, 102.70, 90.00
R / Rfree (%) 16.5 / 22.1

Other elements in 1zoh:

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

Chlorine (Cl) 2 atoms
Sodium (Na) 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 1zoh). 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: 1zoh:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 1zoh

Go back to Bromine Binding Sites List in 1zoh
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:27.9
occ:1.00
BR10 A:K44501 0.0 27.9 1.0
C4 A:K44501 1.9 14.1 1.0
C6 A:K44501 2.8 15.1 1.0
C1 A:K44501 2.9 16.4 1.0
OD1 A:ASP175 3.2 23.1 1.0
N5 A:K44501 3.2 17.0 1.0
BR11 A:K44501 3.3 29.7 1.0
O A:HOH1115 3.5 30.1 1.0
O A:HOH1157 3.6 21.1 1.0
CD1 A:ILE174 3.7 9.8 1.0
CD A:LYS68 3.7 24.4 1.0
NA A:NA601 3.9 13.7 1.0
CG2 A:VAL53 4.0 26.1 1.0
NZ A:LYS68 4.0 25.5 1.0
CG A:LYS68 4.0 29.4 1.0
CG A:ASP175 4.1 27.3 1.0
C7 A:K44501 4.1 18.7 1.0
CG1 A:VAL53 4.1 13.4 1.0
CE A:LYS68 4.2 37.0 1.0
C2 A:K44501 4.2 17.5 1.0
OD2 A:ASP175 4.2 27.5 1.0
C9 A:K44501 4.5 14.3 1.0
C3 A:K44501 4.7 19.5 1.0
CB A:VAL53 4.7 20.6 1.0
CG2 A:ILE66 4.7 13.4 1.0
O A:HOH1018 4.7 20.5 1.0
CG1 A:ILE174 4.9 10.6 1.0
N8 A:K44501 4.9 22.9 1.0

Bromine binding site 2 out of 4 in 1zoh

Go back to Bromine Binding Sites List in 1zoh
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:29.7
occ:1.00
BR11 A:K44501 0.0 29.7 1.0
C1 A:K44501 1.9 16.4 1.0
C4 A:K44501 2.8 14.1 1.0
C2 A:K44501 2.8 17.5 1.0
NA A:NA601 3.2 13.7 1.0
BR12 A:K44501 3.2 26.0 1.0
BR10 A:K44501 3.3 27.9 1.0
CD2 A:PHE113 3.5 18.6 1.0
CG A:PHE113 3.6 13.6 1.0
CB A:PHE113 3.9 9.2 1.0
CG2 A:ILE66 3.9 13.4 1.0
CG2 A:VAL95 4.0 17.4 1.0
CE2 A:PHE113 4.1 14.3 1.0
C6 A:K44501 4.1 15.1 1.0
C3 A:K44501 4.1 19.5 1.0
CG2 A:ILE174 4.2 6.7 1.0
CD1 A:PHE113 4.3 15.0 1.0
CB A:ILE174 4.3 14.5 1.0
CD1 A:ILE174 4.4 9.8 1.0
CB A:ILE66 4.6 15.2 1.0
CZ A:PHE113 4.6 11.8 1.0
C7 A:K44501 4.6 18.7 1.0
CE1 A:PHE113 4.7 10.7 1.0
OD1 A:ASP175 4.7 23.1 1.0
CD A:LYS68 4.8 24.4 1.0
CB A:VAL95 4.9 12.9 1.0
CG1 A:ILE174 4.9 10.6 1.0
CG A:LYS68 5.0 29.4 1.0
CG1 A:ILE66 5.0 14.5 1.0

Bromine binding site 3 out of 4 in 1zoh

Go back to Bromine Binding Sites List in 1zoh
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:26.0
occ:1.00
BR12 A:K44501 0.0 26.0 1.0
C2 A:K44501 1.9 17.5 1.0
C1 A:K44501 2.8 16.4 1.0
C3 A:K44501 2.9 19.5 1.0
O A:GLU114 3.2 22.9 1.0
BR11 A:K44501 3.2 29.7 1.0
BR13 A:K44501 3.3 22.9 1.0
CG1 A:ILE66 3.7 14.5 1.0
CG2 A:VAL95 4.0 17.4 1.0
CG2 A:VAL116 4.0 12.1 1.0
C4 A:K44501 4.1 14.1 1.0
C7 A:K44501 4.2 18.7 1.0
CB A:ILE66 4.2 15.2 1.0
N A:VAL116 4.2 16.7 1.0
CB A:VAL116 4.4 19.4 1.0
C A:GLU114 4.4 15.4 1.0
CG2 A:ILE174 4.4 6.7 1.0
CB A:PHE113 4.5 9.2 1.0
CG2 A:ILE66 4.6 13.4 1.0
CG A:MET163 4.6 9.7 1.0
CA A:TYR115 4.6 14.9 1.0
C6 A:K44501 4.7 15.1 1.0
O1 A:EDO801 4.7 46.1 1.0
C A:TYR115 4.7 16.6 1.0
CD1 A:ILE66 4.8 12.8 1.0
CA A:VAL116 4.9 16.1 1.0

Bromine binding site 4 out of 4 in 1zoh

Go back to Bromine Binding Sites List in 1zoh
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:22.9
occ:1.00
BR13 A:K44501 0.0 22.9 1.0
C3 A:K44501 1.9 19.5 1.0
C2 A:K44501 2.8 17.5 1.0
C7 A:K44501 2.9 18.7 1.0
O A:VAL116 2.9 15.4 1.0
O A:HOH1339 3.3 34.5 1.0
BR12 A:K44501 3.3 26.0 1.0
N8 A:K44501 3.4 22.9 1.0
C12 A:K44501 3.5 24.6 1.0
CB A:VAL116 3.7 19.4 1.0
C A:VAL116 3.8 18.8 1.0
N A:VAL116 3.8 16.7 1.0
SD A:MET163 3.9 14.1 1.0
CG1 A:ILE66 3.9 14.5 1.0
CA A:VAL116 4.0 16.1 1.0
CD1 A:ILE66 4.0 12.8 1.0
C1 A:K44501 4.1 16.4 1.0
C6 A:K44501 4.1 15.1 1.0
CG A:MET163 4.2 9.7 1.0
CB A:ASN118 4.3 16.9 1.0
CG2 A:VAL116 4.5 12.1 1.0
CB A:MET163 4.6 10.0 1.0
C9 A:K44501 4.6 14.3 1.0
C4 A:K44501 4.7 14.1 1.0
CG1 A:VAL116 4.7 19.8 1.0
O A:HOH1406 4.7 54.4 1.0
N A:ASN118 4.8 24.1 1.0
CD1 A:TYR115 4.9 18.8 1.0
CE1 A:TYR115 4.9 28.5 1.0
C A:TYR115 5.0 16.6 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: Wed Jul 10 17:41:55 2024

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