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:
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
|