Fluorine in PDB 8a92: P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
Protein crystallography data
The structure of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine, PDB code: 8a92
was solved by
J.Stahlecker,
M.B.Braun,
T.Stehle,
F.M.Boeckler,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
43.68 /
1.37
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
65.077,
71.109,
105.226,
90,
90,
90
|
R / Rfree (%)
|
15.3 /
18.3
|
Other elements in 8a92:
The structure of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
(pdb code 8a92). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the
P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine, PDB code: 8a92:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Fluorine binding site 1 out
of 9 in 8a92
Go back to
Fluorine Binding Sites List in 8a92
Fluorine binding site 1 out
of 9 in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
![](/pictures/F/pdb/a9/8a92-F-sphere_01.jpg) Mono view
![](/pictures/F/pdb/a9/8a92-F-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:25.8
occ:0.40
|
F1
|
A:LE9401
|
0.0
|
25.8
|
0.4
|
C4
|
A:LE9401
|
1.1
|
41.6
|
0.4
|
F1
|
A:LE9401
|
1.2
|
41.2
|
0.4
|
F3
|
A:LE9401
|
1.3
|
42.0
|
0.4
|
C4
|
A:LE9401
|
1.3
|
29.8
|
0.4
|
C3
|
A:LE9401
|
2.0
|
40.4
|
0.4
|
F2
|
A:LE9401
|
2.1
|
32.2
|
0.4
|
F3
|
A:LE9401
|
2.1
|
27.5
|
0.4
|
C3
|
A:LE9401
|
2.3
|
33.5
|
0.4
|
F2
|
A:LE9401
|
2.3
|
42.9
|
0.4
|
C1
|
A:LE9401
|
2.6
|
39.8
|
0.4
|
N2
|
A:LE9401
|
2.7
|
33.5
|
0.4
|
BR1
|
A:LE9401
|
2.9
|
40.0
|
0.4
|
N2
|
A:LE9401
|
3.2
|
39.8
|
0.4
|
C1
|
A:LE9401
|
3.7
|
36.3
|
0.4
|
CB
|
A:LEU145
|
3.7
|
15.5
|
1.0
|
CG1
|
A:VAL147
|
3.8
|
17.1
|
1.0
|
C2
|
A:LE9401
|
3.9
|
39.9
|
0.4
|
N1
|
A:LE9401
|
4.1
|
34.8
|
0.4
|
O
|
A:LEU145
|
4.2
|
17.0
|
1.0
|
CG2
|
A:VAL147
|
4.2
|
17.4
|
1.0
|
N1
|
A:LE9401
|
4.2
|
39.5
|
0.4
|
CD1
|
A:LEU145
|
4.4
|
18.7
|
1.0
|
C
|
A:LEU145
|
4.4
|
13.7
|
1.0
|
C2
|
A:LE9401
|
4.5
|
35.7
|
0.4
|
OG1
|
A:THR230
|
4.6
|
24.2
|
1.0
|
CB
|
A:VAL147
|
4.6
|
16.2
|
1.0
|
CB
|
A:THR230
|
4.7
|
21.0
|
1.0
|
BR1
|
A:LE9401
|
4.7
|
39.9
|
0.4
|
CG
|
A:LEU145
|
4.7
|
15.7
|
1.0
|
CA
|
A:LEU145
|
4.7
|
13.1
|
1.0
|
N
|
A:TRP146
|
4.9
|
12.4
|
1.0
|
CD
|
A:PRO151
|
5.0
|
18.2
|
1.0
|
N
|
A:VAL147
|
5.0
|
14.5
|
1.0
|
|
Fluorine binding site 2 out
of 9 in 8a92
Go back to
Fluorine Binding Sites List in 8a92
Fluorine binding site 2 out
of 9 in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
![](/pictures/F/pdb/a9/8a92-F-sphere_02.jpg) Mono view
![](/pictures/F/pdb/a9/8a92-F-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:41.2
occ:0.40
|
F1
|
A:LE9401
|
0.0
|
41.2
|
0.4
|
F1
|
A:LE9401
|
1.2
|
25.8
|
0.4
|
C4
|
A:LE9401
|
1.3
|
41.6
|
0.4
|
F2
|
A:LE9401
|
1.5
|
32.2
|
0.4
|
C4
|
A:LE9401
|
1.6
|
29.8
|
0.4
|
F3
|
A:LE9401
|
2.1
|
42.0
|
0.4
|
F2
|
A:LE9401
|
2.1
|
42.9
|
0.4
|
C3
|
A:LE9401
|
2.3
|
40.4
|
0.4
|
F3
|
A:LE9401
|
2.6
|
27.5
|
0.4
|
C3
|
A:LE9401
|
2.7
|
33.5
|
0.4
|
N2
|
A:LE9401
|
3.2
|
39.8
|
0.4
|
C1
|
A:LE9401
|
3.3
|
39.8
|
0.4
|
CG1
|
A:VAL147
|
3.3
|
17.1
|
1.0
|
N2
|
A:LE9401
|
3.4
|
33.5
|
0.4
|
C1
|
A:LE9401
|
3.8
|
36.3
|
0.4
|
BR1
|
A:LE9401
|
3.9
|
40.0
|
0.4
|
CG
|
A:PRO151
|
4.0
|
20.6
|
1.0
|
CG2
|
A:VAL147
|
4.1
|
17.4
|
1.0
|
CD
|
A:PRO151
|
4.2
|
18.2
|
1.0
|
CD1
|
A:LEU257
|
4.3
|
15.3
|
1.0
|
CB
|
A:VAL147
|
4.3
|
16.2
|
1.0
|
N1
|
A:LE9401
|
4.3
|
39.5
|
0.4
|
C2
|
A:LE9401
|
4.4
|
39.9
|
0.4
|
CB
|
A:LEU145
|
4.4
|
15.5
|
1.0
|
BR1
|
A:LE9401
|
4.5
|
39.9
|
0.4
|
N1
|
A:LE9401
|
4.6
|
34.8
|
0.4
|
SG
|
A:CYS220
|
4.6
|
27.5
|
0.8
|
C2
|
A:LE9401
|
4.8
|
35.7
|
0.4
|
CD1
|
A:LEU145
|
4.8
|
18.7
|
1.0
|
CB
|
A:CYS220
|
4.9
|
21.8
|
0.8
|
CD1
|
A:PHE109
|
4.9
|
13.4
|
1.0
|
CD2
|
A:LEU257
|
5.0
|
16.1
|
1.0
|
|
Fluorine binding site 3 out
of 9 in 8a92
Go back to
Fluorine Binding Sites List in 8a92
Fluorine binding site 3 out
of 9 in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
![](/pictures/F/pdb/a9/8a92-F-sphere_03.jpg) Mono view
![](/pictures/F/pdb/a9/8a92-F-sphere_03_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:32.2
occ:0.40
|
F2
|
A:LE9401
|
0.0
|
32.2
|
0.4
|
F2
|
A:LE9401
|
1.0
|
42.9
|
0.4
|
C4
|
A:LE9401
|
1.3
|
41.6
|
0.4
|
C4
|
A:LE9401
|
1.3
|
29.8
|
0.4
|
F1
|
A:LE9401
|
1.5
|
41.2
|
0.4
|
F1
|
A:LE9401
|
2.1
|
25.8
|
0.4
|
F3
|
A:LE9401
|
2.1
|
27.5
|
0.4
|
C3
|
A:LE9401
|
2.2
|
40.4
|
0.4
|
C3
|
A:LE9401
|
2.3
|
33.5
|
0.4
|
F3
|
A:LE9401
|
2.5
|
42.0
|
0.4
|
N2
|
A:LE9401
|
2.6
|
39.8
|
0.4
|
C1
|
A:LE9401
|
3.0
|
36.3
|
0.4
|
BR1
|
A:LE9401
|
3.2
|
39.9
|
0.4
|
CG
|
A:PRO151
|
3.3
|
20.6
|
1.0
|
N2
|
A:LE9401
|
3.5
|
33.5
|
0.4
|
C1
|
A:LE9401
|
3.5
|
39.8
|
0.4
|
CB
|
A:CYS220
|
3.7
|
21.8
|
0.8
|
CD
|
A:PRO151
|
3.7
|
18.2
|
1.0
|
SG
|
A:CYS220
|
3.8
|
27.5
|
0.8
|
N1
|
A:LE9401
|
3.9
|
39.5
|
0.4
|
C2
|
A:LE9401
|
4.3
|
35.7
|
0.4
|
C2
|
A:LE9401
|
4.3
|
39.9
|
0.4
|
CD1
|
A:LEU257
|
4.4
|
15.3
|
1.0
|
N1
|
A:LE9401
|
4.5
|
34.8
|
0.4
|
CG1
|
A:VAL147
|
4.5
|
17.1
|
1.0
|
BR1
|
A:LE9401
|
4.6
|
40.0
|
0.4
|
CB
|
A:PRO151
|
4.8
|
18.4
|
1.0
|
CA
|
A:CYS220
|
4.9
|
20.9
|
1.0
|
CG2
|
A:VAL147
|
4.9
|
17.4
|
1.0
|
CG2
|
A:THR155
|
5.0
|
14.7
|
1.0
|
|
Fluorine binding site 4 out
of 9 in 8a92
Go back to
Fluorine Binding Sites List in 8a92
Fluorine binding site 4 out
of 9 in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
![](/pictures/F/pdb/a9/8a92-F-sphere_04.jpg) Mono view
![](/pictures/F/pdb/a9/8a92-F-sphere_04_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:42.9
occ:0.40
|
F2
|
A:LE9401
|
0.0
|
42.9
|
0.4
|
F2
|
A:LE9401
|
1.0
|
32.2
|
0.4
|
C4
|
A:LE9401
|
1.3
|
29.8
|
0.4
|
F3
|
A:LE9401
|
1.3
|
27.5
|
0.4
|
C4
|
A:LE9401
|
1.3
|
41.6
|
0.4
|
F3
|
A:LE9401
|
2.1
|
42.0
|
0.4
|
F1
|
A:LE9401
|
2.1
|
41.2
|
0.4
|
C3
|
A:LE9401
|
2.3
|
33.5
|
0.4
|
C3
|
A:LE9401
|
2.3
|
40.4
|
0.4
|
F1
|
A:LE9401
|
2.3
|
25.8
|
0.4
|
N2
|
A:LE9401
|
2.8
|
39.8
|
0.4
|
C1
|
A:LE9401
|
2.9
|
36.3
|
0.4
|
BR1
|
A:LE9401
|
3.0
|
39.9
|
0.4
|
CB
|
A:CYS220
|
3.0
|
21.8
|
0.8
|
SG
|
A:CYS220
|
3.4
|
27.5
|
0.8
|
N2
|
A:LE9401
|
3.6
|
33.5
|
0.4
|
C1
|
A:LE9401
|
3.6
|
39.8
|
0.4
|
CA
|
A:CYS220
|
4.0
|
20.9
|
1.0
|
N1
|
A:LE9401
|
4.1
|
39.5
|
0.4
|
CG
|
A:PRO151
|
4.2
|
20.6
|
1.0
|
O
|
A:GLU221
|
4.3
|
27.0
|
1.0
|
C2
|
A:LE9401
|
4.3
|
35.7
|
0.4
|
C
|
A:CYS220
|
4.4
|
24.4
|
1.0
|
C2
|
A:LE9401
|
4.5
|
39.9
|
0.4
|
N1
|
A:LE9401
|
4.6
|
34.8
|
0.4
|
N
|
A:GLU221
|
4.6
|
25.1
|
1.0
|
CD
|
A:PRO151
|
4.6
|
18.2
|
1.0
|
CD1
|
A:LEU145
|
4.6
|
18.7
|
1.0
|
BR1
|
A:LE9401
|
4.7
|
40.0
|
0.4
|
OG1
|
A:THR230
|
4.7
|
24.2
|
1.0
|
CD1
|
A:LEU257
|
4.8
|
15.3
|
1.0
|
C
|
A:GLU221
|
4.9
|
28.4
|
1.0
|
|
Fluorine binding site 5 out
of 9 in 8a92
Go back to
Fluorine Binding Sites List in 8a92
Fluorine binding site 5 out
of 9 in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
![](/pictures/F/pdb/a9/8a92-F-sphere_05.jpg) Mono view
![](/pictures/F/pdb/a9/8a92-F-sphere_05_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:27.5
occ:0.40
|
F3
|
A:LE9401
|
0.0
|
27.5
|
0.4
|
F3
|
A:LE9401
|
1.2
|
42.0
|
0.4
|
F2
|
A:LE9401
|
1.3
|
42.9
|
0.4
|
C4
|
A:LE9401
|
1.3
|
29.8
|
0.4
|
C4
|
A:LE9401
|
1.4
|
41.6
|
0.4
|
F2
|
A:LE9401
|
2.1
|
32.2
|
0.4
|
F1
|
A:LE9401
|
2.1
|
25.8
|
0.4
|
C3
|
A:LE9401
|
2.3
|
33.5
|
0.4
|
C3
|
A:LE9401
|
2.4
|
40.4
|
0.4
|
F1
|
A:LE9401
|
2.6
|
41.2
|
0.4
|
N2
|
A:LE9401
|
3.2
|
39.8
|
0.4
|
C1
|
A:LE9401
|
3.2
|
36.3
|
0.4
|
N2
|
A:LE9401
|
3.3
|
33.5
|
0.4
|
C1
|
A:LE9401
|
3.3
|
39.8
|
0.4
|
OG1
|
A:THR230
|
3.6
|
24.2
|
1.0
|
O
|
A:GLU221
|
3.6
|
27.0
|
1.0
|
CB
|
A:CYS220
|
3.6
|
21.8
|
0.8
|
BR1
|
A:LE9401
|
3.7
|
39.9
|
0.4
|
CB
|
A:THR230
|
3.7
|
21.0
|
1.0
|
CD1
|
A:LEU145
|
3.9
|
18.7
|
1.0
|
SG
|
A:CYS220
|
3.9
|
27.5
|
0.8
|
BR1
|
A:LE9401
|
4.0
|
40.0
|
0.4
|
CG2
|
A:THR230
|
4.2
|
21.2
|
1.0
|
CA
|
A:CYS220
|
4.2
|
20.9
|
1.0
|
N1
|
A:LE9401
|
4.3
|
39.5
|
0.4
|
C2
|
A:LE9401
|
4.3
|
35.7
|
0.4
|
N
|
A:GLU221
|
4.4
|
25.1
|
1.0
|
C2
|
A:LE9401
|
4.4
|
39.9
|
0.4
|
CB
|
A:LEU145
|
4.4
|
15.5
|
1.0
|
N1
|
A:LE9401
|
4.4
|
34.8
|
0.4
|
C
|
A:GLU221
|
4.5
|
28.4
|
1.0
|
C
|
A:CYS220
|
4.6
|
24.4
|
1.0
|
O
|
A:HOH653
|
4.7
|
34.4
|
1.0
|
CG
|
A:LEU145
|
4.8
|
15.7
|
1.0
|
|
Fluorine binding site 6 out
of 9 in 8a92
Go back to
Fluorine Binding Sites List in 8a92
Fluorine binding site 6 out
of 9 in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
![](/pictures/F/pdb/a9/8a92-F-sphere_06.jpg) Mono view
![](/pictures/F/pdb/a9/8a92-F-sphere_06_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:42.0
occ:0.40
|
F3
|
A:LE9401
|
0.0
|
42.0
|
0.4
|
F3
|
A:LE9401
|
1.2
|
27.5
|
0.4
|
F1
|
A:LE9401
|
1.3
|
25.8
|
0.4
|
C4
|
A:LE9401
|
1.3
|
41.6
|
0.4
|
C4
|
A:LE9401
|
1.4
|
29.8
|
0.4
|
F2
|
A:LE9401
|
2.1
|
42.9
|
0.4
|
F1
|
A:LE9401
|
2.1
|
41.2
|
0.4
|
C3
|
A:LE9401
|
2.4
|
40.4
|
0.4
|
F2
|
A:LE9401
|
2.5
|
32.2
|
0.4
|
C3
|
A:LE9401
|
2.5
|
33.5
|
0.4
|
C1
|
A:LE9401
|
3.0
|
39.8
|
0.4
|
N2
|
A:LE9401
|
3.1
|
33.5
|
0.4
|
BR1
|
A:LE9401
|
3.1
|
40.0
|
0.4
|
CB
|
A:LEU145
|
3.4
|
15.5
|
1.0
|
N2
|
A:LE9401
|
3.5
|
39.8
|
0.4
|
CD1
|
A:LEU145
|
3.6
|
18.7
|
1.0
|
CB
|
A:THR230
|
3.6
|
21.0
|
1.0
|
OG1
|
A:THR230
|
3.7
|
24.2
|
1.0
|
C1
|
A:LE9401
|
3.7
|
36.3
|
0.4
|
CG
|
A:LEU145
|
4.1
|
15.7
|
1.0
|
O
|
A:LEU145
|
4.2
|
17.0
|
1.0
|
C2
|
A:LE9401
|
4.3
|
39.9
|
0.4
|
N1
|
A:LE9401
|
4.4
|
34.8
|
0.4
|
CG2
|
A:THR230
|
4.4
|
21.2
|
1.0
|
O
|
A:GLU221
|
4.5
|
27.0
|
1.0
|
C
|
A:LEU145
|
4.5
|
13.7
|
1.0
|
N1
|
A:LE9401
|
4.6
|
39.5
|
0.4
|
BR1
|
A:LE9401
|
4.6
|
39.9
|
0.4
|
CA
|
A:LEU145
|
4.6
|
13.1
|
1.0
|
C2
|
A:LE9401
|
4.6
|
35.7
|
0.4
|
SG
|
A:CYS220
|
4.7
|
27.5
|
0.8
|
CB
|
A:CYS220
|
4.7
|
21.8
|
0.8
|
CA
|
A:THR230
|
4.8
|
18.8
|
1.0
|
N
|
A:THR230
|
4.8
|
20.0
|
1.0
|
|
Fluorine binding site 7 out
of 9 in 8a92
Go back to
Fluorine Binding Sites List in 8a92
Fluorine binding site 7 out
of 9 in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
![](/pictures/F/pdb/a9/8a92-F-sphere_07.jpg) Mono view
![](/pictures/F/pdb/a9/8a92-F-sphere_07_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F403
b:52.1
occ:0.60
|
F1
|
B:LE9403
|
0.0
|
52.1
|
0.6
|
C4
|
B:LE9403
|
1.3
|
51.0
|
0.6
|
F3
|
B:LE9403
|
2.1
|
52.4
|
0.6
|
F2
|
B:LE9403
|
2.1
|
50.1
|
0.6
|
OG1
|
B:THR230
|
2.3
|
21.9
|
0.5
|
C3
|
B:LE9403
|
2.4
|
50.1
|
0.6
|
C1
|
B:LE9403
|
3.0
|
49.8
|
0.6
|
BR1
|
B:LE9403
|
3.1
|
50.0
|
0.6
|
OG1
|
B:THR230
|
3.2
|
22.7
|
0.5
|
CB
|
B:THR230
|
3.3
|
20.6
|
0.5
|
CB
|
B:LEU145
|
3.4
|
16.4
|
1.0
|
N2
|
B:LE9403
|
3.5
|
49.7
|
0.6
|
CB
|
B:THR230
|
3.5
|
20.9
|
0.5
|
CD1
|
B:LEU145
|
3.7
|
20.4
|
1.0
|
CG2
|
B:THR230
|
3.8
|
21.5
|
0.5
|
O
|
B:GLU221
|
3.9
|
36.5
|
1.0
|
O
|
B:LEU145
|
4.1
|
16.7
|
1.0
|
CG2
|
B:THR230
|
4.2
|
20.2
|
0.5
|
CG
|
B:LEU145
|
4.2
|
16.5
|
1.0
|
C2
|
B:LE9403
|
4.3
|
49.9
|
0.6
|
O
|
B:HOH679
|
4.4
|
45.1
|
1.0
|
CA
|
B:THR230
|
4.5
|
18.3
|
0.5
|
N
|
B:THR230
|
4.5
|
18.2
|
1.0
|
C
|
B:LEU145
|
4.6
|
13.7
|
1.0
|
N1
|
B:LE9403
|
4.6
|
49.3
|
0.6
|
CA
|
B:THR230
|
4.6
|
18.6
|
0.5
|
CA
|
B:LEU145
|
4.6
|
14.2
|
1.0
|
|
Fluorine binding site 8 out
of 9 in 8a92
Go back to
Fluorine Binding Sites List in 8a92
Fluorine binding site 8 out
of 9 in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
![](/pictures/F/pdb/a9/8a92-F-sphere_08.jpg) Mono view
![](/pictures/F/pdb/a9/8a92-F-sphere_08_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F403
b:50.1
occ:0.60
|
F2
|
B:LE9403
|
0.0
|
50.1
|
0.6
|
C4
|
B:LE9403
|
1.3
|
51.0
|
0.6
|
F1
|
B:LE9403
|
2.1
|
52.1
|
0.6
|
F3
|
B:LE9403
|
2.1
|
52.4
|
0.6
|
C3
|
B:LE9403
|
2.3
|
50.1
|
0.6
|
N2
|
B:LE9403
|
3.2
|
49.7
|
0.6
|
C1
|
B:LE9403
|
3.3
|
49.8
|
0.6
|
BR1
|
B:LE9403
|
3.9
|
50.0
|
0.6
|
CG1
|
B:VAL147
|
4.0
|
16.2
|
1.0
|
SG
|
B:CYS220
|
4.0
|
27.8
|
0.6
|
CB
|
B:LEU145
|
4.1
|
16.4
|
1.0
|
CD1
|
B:LEU145
|
4.3
|
20.4
|
1.0
|
N1
|
B:LE9403
|
4.3
|
49.3
|
0.6
|
CD1
|
B:LEU257
|
4.4
|
16.4
|
1.0
|
C2
|
B:LE9403
|
4.4
|
49.9
|
0.6
|
OG1
|
B:THR230
|
4.4
|
21.9
|
0.5
|
CB
|
B:CYS220
|
4.6
|
26.7
|
0.6
|
CG
|
B:PRO151
|
4.7
|
19.8
|
1.0
|
CG2
|
B:VAL147
|
4.8
|
16.2
|
1.0
|
CG2
|
B:VAL157
|
4.8
|
17.2
|
1.0
|
CE1
|
B:PHE109
|
4.9
|
15.2
|
1.0
|
CG
|
B:LEU145
|
4.9
|
16.5
|
1.0
|
CD
|
B:PRO151
|
5.0
|
18.4
|
1.0
|
CD1
|
B:PHE109
|
5.0
|
15.2
|
1.0
|
|
Fluorine binding site 9 out
of 9 in 8a92
Go back to
Fluorine Binding Sites List in 8a92
Fluorine binding site 9 out
of 9 in the P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine
![](/pictures/F/pdb/a9/8a92-F-sphere_09.jpg) Mono view
![](/pictures/F/pdb/a9/8a92-F-sphere_09_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of P53-Y220C Core Domain in Complex with A Bromo-Trifluoro-Pyrazole-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F403
b:52.4
occ:0.60
|
F3
|
B:LE9403
|
0.0
|
52.4
|
0.6
|
C4
|
B:LE9403
|
1.3
|
51.0
|
0.6
|
F1
|
B:LE9403
|
2.1
|
52.1
|
0.6
|
F2
|
B:LE9403
|
2.1
|
50.1
|
0.6
|
C3
|
B:LE9403
|
2.3
|
50.1
|
0.6
|
N2
|
B:LE9403
|
2.8
|
49.7
|
0.6
|
CB
|
B:CYS220
|
3.1
|
26.7
|
0.6
|
SG
|
B:CYS220
|
3.3
|
27.8
|
0.6
|
O
|
B:GLU221
|
3.4
|
36.5
|
1.0
|
CA
|
B:CYS220
|
3.6
|
26.9
|
1.0
|
C1
|
B:LE9403
|
3.6
|
49.8
|
0.6
|
N
|
B:GLU221
|
3.8
|
34.1
|
1.0
|
OG1
|
B:THR230
|
4.0
|
21.9
|
0.5
|
O
|
B:HOH679
|
4.0
|
45.1
|
1.0
|
C
|
B:CYS220
|
4.0
|
33.4
|
1.0
|
N1
|
B:LE9403
|
4.1
|
49.3
|
0.6
|
O
|
B:HOH571
|
4.1
|
40.0
|
1.0
|
C
|
B:GLU221
|
4.2
|
37.8
|
1.0
|
OG1
|
B:THR230
|
4.4
|
22.7
|
0.5
|
C2
|
B:LE9403
|
4.5
|
49.9
|
0.6
|
CD1
|
B:LEU145
|
4.6
|
20.4
|
1.0
|
BR1
|
B:LE9403
|
4.7
|
50.0
|
0.6
|
CA
|
B:GLU221
|
4.7
|
36.0
|
1.0
|
CB
|
B:THR230
|
4.8
|
20.6
|
0.5
|
CG2
|
B:THR230
|
4.8
|
21.5
|
0.5
|
CG2
|
B:VAL157
|
4.9
|
17.2
|
1.0
|
N
|
B:CYS220
|
4.9
|
22.1
|
1.0
|
CB
|
B:THR230
|
5.0
|
20.9
|
0.5
|
|
Reference:
J.Stahlecker,
T.Klett,
M.Schwer,
S.Jaag,
M.Dammann,
L.N.Ernst,
M.B.Braun,
M.O.Zimmermann,
M.Kramer,
M.Laemmerhofer,
T.Stehle,
M.Coles,
F.M.Boeckler.
Revisiting A Challenging P53 Binding Site: A Diversity-Optimized Heflib Reveals Diverse Binding Modes in T-P53C-Y220C Rsc Med Chem 2022.
ISSN: ESSN 2632-8682
DOI: 10.1039/D2MD00246A
Page generated: Fri Aug 2 16:30:20 2024
|