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

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

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

Protein crystallography data

The structure of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives, PDB code: 1zog 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) 24.09 / 2.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 141.050, 58.810, 45.750, 90.00, 103.30, 90.00
R / Rfree (%) 23.9 / 29.4

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives (pdb code 1zog). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives, PDB code: 1zog:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 1zog

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Bromine binding site 1 out of 8 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives


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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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:50.4
occ:0.60
 BR10 A:K37501 0.0 50.4 0.6
BR11 A:K37502 0.3 58.6 0.4
C4 A:K37501 1.9 50.7 0.6
C1 A:K37502 2.2 57.8 0.4
C6 A:K37501 2.9 51.8 0.6
C1 A:K37501 2.9 49.5 0.6
O A:VAL116 3.0 37.4 1.0
C4 A:K37502 3.1 57.2 0.4
C2 A:K37502 3.1 58.1 0.4
N5 A:K37501 3.2 52.7 0.6
BR11 A:K37501 3.3 49.5 0.6
O A:HOH1227 3.3 52.3 1.0
BR10 A:K37502 3.4 60.5 0.4
BR12 A:K37502 3.4 60.0 0.4
CB A:VAL116 3.6 37.6 1.0
CD1 A:ILE66 3.8 32.2 1.0
SD A:MET163 3.9 30.2 1.0
CG1 A:ILE66 3.9 32.8 1.0
C A:VAL116 3.9 37.3 1.0
CG A:MET163 3.9 32.2 1.0
N A:VAL116 3.9 35.2 1.0
CA A:VAL116 4.0 36.4 1.0
CB A:ASN118 4.1 39.5 1.0
C7 A:K37501 4.2 52.1 0.6
C2 A:K37501 4.2 49.8 0.6
CG2 A:VAL116 4.4 36.1 1.0
C6 A:K37502 4.4 56.0 0.4
C3 A:K37502 4.5 57.5 0.4
CB A:MET163 4.5 29.7 1.0
C9 A:K37501 4.5 52.0 0.6
CG1 A:VAL116 4.5 36.2 1.0
N A:ASN118 4.6 40.0 1.0
C3 A:K37501 4.7 52.1 0.6
CE1 A:TYR115 4.9 31.9 1.0
C7 A:K37502 4.9 56.6 0.4
CD1 A:TYR115 5.0 30.1 1.0

Bromine binding site 2 out of 8 in 1zog

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Bromine binding site 2 out of 8 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives


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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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:49.5
occ:0.60
 BR11 A:K37501 0.0 49.5 0.6
BR12 A:K37502 0.2 60.0 0.4
C2 A:K37502 1.8 58.1 0.4
C1 A:K37501 1.9 49.5 0.6
C1 A:K37502 2.7 57.8 0.4
C4 A:K37501 2.8 50.7 0.6
C3 A:K37502 2.9 57.5 0.4
C2 A:K37501 2.9 49.8 0.6
BR11 A:K37502 3.1 58.6 0.4
O A:GLU114 3.2 32.5 1.0
BR10 A:K37501 3.3 50.4 0.6
BR12 A:K37501 3.3 48.6 0.6
BR13 A:K37502 3.5 64.7 0.4
CG1 A:ILE66 3.6 32.8 1.0
CG2 A:VAL116 3.6 36.1 1.0
CB A:ILE66 4.0 34.7 1.0
CB A:VAL116 4.1 37.6 1.0
C4 A:K37502 4.1 57.2 0.4
C7 A:K37502 4.1 56.6 0.4
C6 A:K37501 4.1 51.8 0.6
CG2 A:VAL95 4.1 30.2 1.0
C3 A:K37501 4.2 52.1 0.6
N A:VAL116 4.2 35.2 1.0
CG2 A:ILE66 4.3 33.0 1.0
O A:HOH1163 4.3 63.9 1.0
C A:GLU114 4.4 33.9 1.0
CG A:MET163 4.5 32.2 1.0
CG2 A:ILE174 4.5 29.9 1.0
CB A:PHE113 4.6 26.0 1.0
CD1 A:ILE66 4.6 32.2 1.0
C6 A:K37502 4.6 56.0 0.4
C7 A:K37501 4.7 52.1 0.6
C A:TYR115 4.7 34.1 1.0
CA A:VAL116 4.8 36.4 1.0
CA A:TYR115 4.8 33.0 1.0
CG A:GLU114 4.8 36.2 1.0

Bromine binding site 3 out of 8 in 1zog

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Bromine binding site 3 out of 8 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:48.6
occ:0.60
 BR12 A:K37501 0.0 48.6 0.6
BR13 A:K37502 0.4 64.7 0.4
C3 A:K37502 1.5 57.5 0.4
C2 A:K37501 1.9 49.8 0.6
C7 A:K37502 2.5 56.6 0.4
C2 A:K37502 2.6 58.1 0.4
C3 A:K37501 2.9 52.1 0.6
C1 A:K37501 2.9 49.5 0.6
N8 A:K37502 2.9 55.1 0.4
O A:HOH1228 3.2 30.5 1.0
BR12 A:K37502 3.3 60.0 0.4
BR13 A:K37501 3.3 57.7 0.6
BR11 A:K37501 3.3 49.5 0.6
CD2 A:PHE113 3.5 25.2 1.0
CG A:PHE113 3.6 25.6 1.0
CG2 A:VAL95 3.7 30.2 1.0
C6 A:K37502 3.8 56.0 0.4
C1 A:K37502 3.8 57.8 0.4
CB A:PHE113 3.9 26.0 1.0
CG2 A:ILE174 4.0 29.9 1.0
CE2 A:PHE113 4.0 26.6 1.0
C7 A:K37501 4.1 52.1 0.6
CG2 A:ILE66 4.2 33.0 1.0
C4 A:K37501 4.2 50.7 0.6
C9 A:K37502 4.2 53.2 0.4
CB A:ILE174 4.2 31.5 1.0
CD1 A:PHE113 4.2 27.2 1.0
C4 A:K37502 4.3 57.2 0.4
CZ A:PHE113 4.5 28.2 1.0
N5 A:K37502 4.6 54.2 0.4
C6 A:K37501 4.6 51.8 0.6
CE1 A:PHE113 4.7 27.2 1.0
CB A:VAL95 4.7 28.4 1.0
CB A:ILE66 4.7 34.7 1.0
CD1 A:ILE174 4.9 30.6 1.0
CG1 A:VAL95 4.9 25.3 1.0

Bromine binding site 4 out of 8 in 1zog

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Bromine binding site 4 out of 8 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:57.7
occ:0.60
 BR13 A:K37501 0.0 57.7 0.6
N8 A:K37502 0.5 55.1 0.4
C9 A:K37502 1.1 53.2 0.4
C7 A:K37502 1.7 56.6 0.4
C3 A:K37501 1.9 52.1 0.6
N5 A:K37502 2.2 54.2 0.4
S A:K37502 2.3 52.1 0.4
C6 A:K37502 2.4 56.0 0.4
C2 A:K37501 2.9 49.8 0.6
C7 A:K37501 2.9 52.1 0.6
C3 A:K37502 2.9 57.5 0.4
O A:HOH1228 3.2 30.5 1.0
BR12 A:K37501 3.3 48.6 0.6
N8 A:K37501 3.3 51.8 0.6
BR13 A:K37502 3.6 64.7 0.4
CD1 A:ILE174 3.7 30.6 1.0
C4 A:K37502 3.8 57.2 0.4
C11 A:K37502 3.8 48.8 0.4
CG2 A:VAL53 3.9 29.9 1.0
C2 A:K37502 4.1 58.1 0.4
C6 A:K37501 4.2 51.8 0.6
C1 A:K37501 4.2 49.5 0.6
CD A:LYS68 4.2 34.4 1.0
C1 A:K37502 4.4 57.8 0.4
CG1 A:VAL53 4.5 32.4 1.0
C9 A:K37501 4.6 52.0 0.6
CE A:LYS68 4.7 32.9 1.0
CB A:ILE174 4.7 31.5 1.0
C4 A:K37501 4.7 50.7 0.6
NZ A:LYS68 4.7 34.8 1.0
CG1 A:ILE174 4.7 32.6 1.0
CG A:LYS68 4.8 34.1 1.0
CB A:VAL53 4.8 32.4 1.0
N A:ASP175 5.0 31.6 1.0

Bromine binding site 5 out of 8 in 1zog

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Bromine binding site 5 out of 8 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:60.5
occ:0.40
 BR10 A:K37502 0.0 60.5 0.4
N5 A:K37501 0.3 52.7 0.6
C9 A:K37501 1.2 52.0 0.6
C6 A:K37501 1.6 51.8 0.6
C4 A:K37502 1.9 57.2 0.4
N8 A:K37501 2.3 51.8 0.6
C7 A:K37501 2.4 52.1 0.6
S A:K37501 2.5 51.3 0.6
C4 A:K37501 2.7 50.7 0.6
C1 A:K37502 2.9 57.8 0.4
C6 A:K37502 2.9 56.0 0.4
O A:HOH1227 2.9 52.3 1.0
BR11 A:K37502 3.3 58.6 0.4
N5 A:K37502 3.3 54.2 0.4
BR10 A:K37501 3.4 50.4 0.6
SD A:MET163 3.5 30.2 1.0
C3 A:K37501 3.7 52.1 0.6
C11 A:K37501 3.9 50.6 0.6
C1 A:K37501 3.9 49.5 0.6
CG2 A:VAL45 4.1 46.2 1.0
C7 A:K37502 4.2 56.6 0.4
C2 A:K37502 4.2 58.1 0.4
O A:VAL45 4.3 48.5 1.0
C2 A:K37501 4.3 49.8 0.6
O A:HOH1207 4.4 46.6 1.0
CG1 A:VAL53 4.5 32.4 1.0
CE A:MET163 4.6 32.6 1.0
CG A:MET163 4.6 32.2 1.0
C9 A:K37502 4.6 53.2 0.4
C3 A:K37502 4.7 57.5 0.4
ND2 A:ASN118 4.9 39.9 1.0
CB A:VAL45 5.0 47.8 1.0

Bromine binding site 6 out of 8 in 1zog

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Bromine binding site 6 out of 8 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:58.6
occ:0.40
 BR11 A:K37502 0.0 58.6 0.4
BR10 A:K37501 0.3 50.4 0.6
C4 A:K37501 1.6 50.7 0.6
C1 A:K37502 1.9 57.8 0.4
C1 A:K37501 2.6 49.5 0.6
C6 A:K37501 2.6 51.8 0.6
C2 A:K37502 2.9 58.1 0.4
C4 A:K37502 2.9 57.2 0.4
N5 A:K37501 3.1 52.7 0.6
BR11 A:K37501 3.1 49.5 0.6
BR12 A:K37502 3.3 60.0 0.4
O A:VAL116 3.3 37.4 1.0
BR10 A:K37502 3.3 60.5 0.4
O A:HOH1227 3.4 52.3 1.0
CD1 A:ILE66 3.7 32.2 1.0
CG1 A:ILE66 3.7 32.8 1.0
CB A:VAL116 3.8 37.6 1.0
SD A:MET163 3.8 30.2 1.0
CG A:MET163 3.9 32.2 1.0
C2 A:K37501 3.9 49.8 0.6
C7 A:K37501 3.9 52.1 0.6
N A:VAL116 4.1 35.2 1.0
C6 A:K37502 4.1 56.0 0.4
C A:VAL116 4.2 37.3 1.0
C3 A:K37502 4.2 57.5 0.4
CA A:VAL116 4.3 36.4 1.0
CB A:ASN118 4.3 39.5 1.0
C9 A:K37501 4.4 52.0 0.6
C3 A:K37501 4.4 52.1 0.6
CG2 A:VAL116 4.5 36.1 1.0
CB A:MET163 4.6 29.7 1.0
C7 A:K37502 4.6 56.6 0.4
CG1 A:VAL116 4.8 36.2 1.0
N8 A:K37501 4.8 51.8 0.6
CG2 A:ILE66 4.8 33.0 1.0
CB A:ILE66 4.8 34.7 1.0
N A:ASN118 4.9 40.0 1.0

Bromine binding site 7 out of 8 in 1zog

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Bromine binding site 7 out of 8 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:60.0
occ:0.40
 BR12 A:K37502 0.0 60.0 0.4
BR11 A:K37501 0.2 49.5 0.6
C2 A:K37502 1.9 58.1 0.4
C1 A:K37501 2.0 49.5 0.6
C1 A:K37502 2.9 57.8 0.4
C3 A:K37502 2.9 57.5 0.4
C2 A:K37501 2.9 49.8 0.6
C4 A:K37501 3.0 50.7 0.6
O A:GLU114 3.1 32.5 1.0
BR12 A:K37501 3.3 48.6 0.6
BR11 A:K37502 3.3 58.6 0.4
BR13 A:K37502 3.4 64.7 0.4
BR10 A:K37501 3.4 50.4 0.6
CG1 A:ILE66 3.6 32.8 1.0
CG2 A:VAL116 3.7 36.1 1.0
CB A:ILE66 3.9 34.7 1.0
CG2 A:VAL95 4.0 30.2 1.0
C7 A:K37502 4.2 56.6 0.4
CB A:VAL116 4.2 37.6 1.0
C4 A:K37502 4.2 57.2 0.4
CG2 A:ILE66 4.2 33.0 1.0
C3 A:K37501 4.2 52.1 0.6
C6 A:K37501 4.3 51.8 0.6
N A:VAL116 4.3 35.2 1.0
O A:HOH1163 4.3 63.9 1.0
C A:GLU114 4.3 33.9 1.0
CB A:PHE113 4.4 26.0 1.0
CG2 A:ILE174 4.5 29.9 1.0
CD1 A:ILE66 4.6 32.2 1.0
CG A:MET163 4.6 32.2 1.0
C6 A:K37502 4.7 56.0 0.4
CG A:GLU114 4.7 36.2 1.0
C A:TYR115 4.7 34.1 1.0
CA A:TYR115 4.8 33.0 1.0
C7 A:K37501 4.8 52.1 0.6
CA A:VAL116 4.9 36.4 1.0

Bromine binding site 8 out of 8 in 1zog

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Bromine binding site 8 out of 8 in the Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Protein Kinase CK2 in Complex with Tbb- Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:64.7
occ:0.40
 BR13 A:K37502 0.0 64.7 0.4
BR12 A:K37501 0.4 48.6 0.6
C3 A:K37502 1.9 57.5 0.4
C2 A:K37501 2.3 49.8 0.6
C7 A:K37502 2.9 56.6 0.4
C2 A:K37502 2.9 58.1 0.4
O A:HOH1228 3.1 30.5 1.0
C1 A:K37501 3.2 49.5 0.6
N8 A:K37502 3.2 55.1 0.4
CD2 A:PHE113 3.2 25.2 1.0
C3 A:K37501 3.2 52.1 0.6
CG A:PHE113 3.3 25.6 1.0
CG2 A:VAL95 3.4 30.2 1.0
BR12 A:K37502 3.4 60.0 0.4
BR11 A:K37501 3.5 49.5 0.6
BR13 A:K37501 3.6 57.7 0.6
CB A:PHE113 3.6 26.0 1.0
CE2 A:PHE113 3.7 26.6 1.0
CD1 A:PHE113 3.9 27.2 1.0
CG2 A:ILE174 4.0 29.9 1.0
C6 A:K37502 4.2 56.0 0.4
C1 A:K37502 4.2 57.8 0.4
CZ A:PHE113 4.2 28.2 1.0
CB A:ILE174 4.3 31.5 1.0
CE1 A:PHE113 4.3 27.2 1.0
CG2 A:ILE66 4.4 33.0 1.0
CB A:VAL95 4.4 28.4 1.0
C4 A:K37501 4.5 50.7 0.6
C9 A:K37502 4.5 53.2 0.4
C7 A:K37501 4.5 52.1 0.6
CG1 A:VAL95 4.6 25.3 1.0
C4 A:K37502 4.7 57.2 0.4
CB A:ILE66 4.9 34.7 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 17:40:44 2024

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