Chlorine in PDB 5otd: The Crystal Structure of CK2ALPHA in Complex with Compound 25
Enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 25
All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 25:
2.7.11.1;
Protein crystallography data
The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 25, PDB code: 5otd
was solved by
P.Brear,
C.De Fusco,
J.Iegre,
M.Yoshida,
S.Mitchell,
M.Rossmann,
L.Carro,
H.Sore,
M.Hyvonen,
D.Spring,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
168.75 /
1.57
|
Space group
|
C 2 2 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
65.587,
69.249,
337.496,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
24.8 /
26.1
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 25
(pdb code 5otd). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the
The Crystal Structure of CK2ALPHA in Complex with Compound 25, PDB code: 5otd:
Jump to Chlorine binding site number:
1;
2;
3;
Chlorine binding site 1 out
of 3 in 5otd
Go back to
Chlorine Binding Sites List in 5otd
Chlorine binding site 1 out
of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 25
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of The Crystal Structure of CK2ALPHA in Complex with Compound 25 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl402
b:69.7
occ:1.00
|
CL
|
B:AOW402
|
0.0
|
69.7
|
1.0
|
C23
|
B:AOW402
|
1.7
|
66.8
|
1.0
|
C22
|
B:AOW402
|
2.7
|
64.5
|
1.0
|
C8
|
B:AOW402
|
2.7
|
65.7
|
1.0
|
C7
|
B:AOW402
|
3.1
|
65.1
|
1.0
|
CG1
|
B:VAL162
|
3.2
|
30.6
|
1.0
|
C2
|
B:AOW402
|
3.4
|
64.6
|
1.0
|
CE
|
B:MET221
|
3.5
|
33.7
|
1.0
|
CB
|
B:VAL162
|
3.6
|
30.3
|
1.0
|
C1
|
B:AOW402
|
3.6
|
64.6
|
1.0
|
CD1
|
B:ILE140
|
3.7
|
38.2
|
1.0
|
C6
|
B:AOW402
|
3.8
|
64.9
|
1.0
|
CD1
|
B:ILE164
|
3.9
|
43.1
|
1.0
|
C9
|
B:AOW402
|
4.0
|
64.8
|
1.0
|
C11
|
B:AOW402
|
4.0
|
63.0
|
1.0
|
CG2
|
B:VAL162
|
4.0
|
29.4
|
1.0
|
C3
|
B:AOW402
|
4.3
|
64.4
|
1.0
|
C10
|
B:AOW402
|
4.5
|
63.7
|
1.0
|
C5
|
B:AOW402
|
4.6
|
64.6
|
1.0
|
CG1
|
B:ILE140
|
4.6
|
32.7
|
1.0
|
CD1
|
B:LEU171
|
4.8
|
39.4
|
1.0
|
CG1
|
B:ILE164
|
4.8
|
39.5
|
1.0
|
C4
|
B:AOW402
|
4.8
|
64.4
|
1.0
|
O
|
B:VAL162
|
4.9
|
31.9
|
1.0
|
CA
|
B:VAL162
|
5.0
|
26.8
|
1.0
|
C
|
B:AOW402
|
5.0
|
64.7
|
1.0
|
|
Chlorine binding site 2 out
of 3 in 5otd
Go back to
Chlorine Binding Sites List in 5otd
Chlorine binding site 2 out
of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 25
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of The Crystal Structure of CK2ALPHA in Complex with Compound 25 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl404
b:53.7
occ:0.50
|
CL
|
A:AOW404
|
0.0
|
53.7
|
0.5
|
C9
|
A:AOW404
|
1.6
|
17.7
|
0.5
|
C23
|
A:AOW404
|
1.7
|
50.4
|
0.5
|
C10
|
A:AOW404
|
2.5
|
15.0
|
0.5
|
C8
|
A:AOW404
|
2.7
|
18.4
|
0.5
|
C22
|
A:AOW404
|
2.7
|
48.4
|
0.5
|
C8
|
A:AOW404
|
2.7
|
48.6
|
0.5
|
C
|
A:AOW404
|
2.9
|
41.1
|
0.5
|
C7
|
A:AOW404
|
3.1
|
17.8
|
0.5
|
O
|
A:HOH773
|
3.1
|
41.9
|
1.0
|
C7
|
A:AOW404
|
3.1
|
47.0
|
0.5
|
CE
|
A:MET225
|
3.4
|
29.3
|
1.0
|
SD
|
A:MET225
|
3.5
|
32.7
|
1.0
|
C2
|
A:AOW404
|
3.6
|
46.2
|
0.5
|
C6
|
A:AOW404
|
3.7
|
20.9
|
0.5
|
C2
|
A:AOW404
|
3.7
|
20.1
|
0.5
|
C1
|
A:AOW404
|
3.8
|
43.5
|
0.5
|
C6
|
A:AOW404
|
3.8
|
47.5
|
0.5
|
C11
|
A:AOW404
|
3.8
|
11.9
|
0.5
|
C23
|
A:AOW404
|
3.9
|
18.0
|
0.5
|
C1
|
A:AOW404
|
4.0
|
21.0
|
0.5
|
C11
|
A:AOW404
|
4.0
|
46.7
|
0.5
|
C9
|
A:AOW404
|
4.0
|
47.5
|
0.5
|
C
|
A:AOW404
|
4.1
|
21.7
|
0.5
|
C22
|
A:AOW404
|
4.3
|
15.0
|
0.5
|
CD1
|
A:LEU128
|
4.4
|
42.1
|
1.0
|
C10
|
A:AOW404
|
4.5
|
46.7
|
0.5
|
C3
|
A:AOW404
|
4.6
|
47.1
|
0.5
|
C5
|
A:AOW404
|
4.7
|
19.3
|
0.5
|
C5
|
A:AOW404
|
4.8
|
47.8
|
0.5
|
C3
|
A:AOW404
|
4.8
|
21.8
|
0.5
|
CG
|
A:MET225
|
4.8
|
26.8
|
1.0
|
|
Chlorine binding site 3 out
of 3 in 5otd
Go back to
Chlorine Binding Sites List in 5otd
Chlorine binding site 3 out
of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 25
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of The Crystal Structure of CK2ALPHA in Complex with Compound 25 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl404
b:26.3
occ:0.50
|
CL
|
A:AOW404
|
0.0
|
26.3
|
0.5
|
C9
|
A:AOW404
|
1.7
|
47.5
|
0.5
|
C23
|
A:AOW404
|
1.7
|
18.0
|
0.5
|
C8
|
A:AOW404
|
2.7
|
48.6
|
0.5
|
C10
|
A:AOW404
|
2.7
|
46.7
|
0.5
|
C22
|
A:AOW404
|
2.7
|
15.0
|
0.5
|
C8
|
A:AOW404
|
2.7
|
18.4
|
0.5
|
C7
|
A:AOW404
|
3.0
|
47.0
|
0.5
|
C7
|
A:AOW404
|
3.1
|
17.8
|
0.5
|
CG1
|
A:VAL162
|
3.3
|
20.3
|
1.0
|
C6
|
A:AOW404
|
3.3
|
47.5
|
0.5
|
CE
|
A:MET221
|
3.5
|
20.8
|
1.0
|
C2
|
A:AOW404
|
3.5
|
20.1
|
0.5
|
CB
|
A:VAL162
|
3.5
|
19.6
|
1.0
|
CD1
|
A:ILE140
|
3.6
|
17.8
|
1.0
|
C2
|
A:AOW404
|
3.7
|
46.2
|
0.5
|
C6
|
A:AOW404
|
3.8
|
20.9
|
0.5
|
C1
|
A:AOW404
|
3.9
|
21.0
|
0.5
|
C23
|
A:AOW404
|
3.9
|
50.4
|
0.5
|
C11
|
A:AOW404
|
4.0
|
46.7
|
0.5
|
C11
|
A:AOW404
|
4.0
|
11.9
|
0.5
|
C9
|
A:AOW404
|
4.0
|
17.7
|
0.5
|
CG2
|
A:VAL162
|
4.0
|
19.7
|
1.0
|
CD1
|
A:ILE164
|
4.1
|
32.8
|
1.0
|
C1
|
A:AOW404
|
4.3
|
43.5
|
0.5
|
C5
|
A:AOW404
|
4.3
|
47.8
|
0.5
|
C3
|
A:AOW404
|
4.4
|
21.8
|
0.5
|
C22
|
A:AOW404
|
4.4
|
48.4
|
0.5
|
C10
|
A:AOW404
|
4.5
|
15.0
|
0.5
|
C3
|
A:AOW404
|
4.6
|
47.1
|
0.5
|
CG1
|
A:ILE140
|
4.6
|
16.3
|
1.0
|
C5
|
A:AOW404
|
4.6
|
19.3
|
0.5
|
CD1
|
A:LEU171
|
4.7
|
19.8
|
1.0
|
C4
|
A:AOW404
|
4.8
|
47.7
|
0.5
|
C4
|
A:AOW404
|
4.9
|
20.8
|
0.5
|
CG1
|
A:ILE164
|
4.9
|
26.4
|
1.0
|
O
|
A:VAL162
|
4.9
|
18.8
|
1.0
|
CA
|
A:VAL162
|
4.9
|
15.9
|
1.0
|
|
Reference:
J.Iegre,
P.Brear,
C.De Fusco,
M.Yoshida,
S.L.Mitchell,
M.Rossmann,
L.Carro,
H.F.Sore,
M.Hyvonen,
D.R.Spring.
Second-Generation CK2 Alpha Inhibitors Targeting the Alpha D Pocket. Chem Sci V. 9 3041 2018.
ISSN: ISSN 2041-6520
PubMed: 29732088
DOI: 10.1039/C7SC05122K
Page generated: Fri Jul 26 14:48:29 2024
|