Fluorine in PDB 7fyy: Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
Protein crystallography data
The structure of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol, PDB code: 7fyy
was solved by
A.Ehler,
J.Benz,
U.Obst,
Y.Steudler,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
37.61 /
1.12
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
32.349,
53.79,
75.227,
90,
90,
90
|
|
R / Rfree (%)
|
13.1 /
15.1
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
(pdb code 7fyy). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol, PDB code: 7fyy:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 1 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:17.0
occ:0.50
|
F13
|
A:WA4201
|
0.0
|
17.0
|
0.5
|
|
F13
|
A:WA4201
|
0.1
|
19.6
|
0.5
|
|
C8
|
A:WA4201
|
1.3
|
16.6
|
0.5
|
|
C8
|
A:WA4201
|
1.3
|
14.4
|
0.5
|
|
F15
|
A:WA4201
|
2.1
|
20.0
|
0.5
|
|
F14
|
A:WA4201
|
2.1
|
22.8
|
0.5
|
|
F15
|
A:WA4201
|
2.1
|
16.1
|
0.5
|
|
F14
|
A:WA4201
|
2.2
|
19.2
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
15.1
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
16.0
|
0.5
|
|
OD1
|
A:ASP76
|
3.0
|
11.4
|
1.0
|
|
CG
|
A:ASP76
|
3.1
|
11.1
|
1.0
|
|
CG2
|
A:VAL25
|
3.4
|
10.8
|
1.0
|
|
OD2
|
A:ASP76
|
3.5
|
12.3
|
1.0
|
|
NH2
|
A:ARG78
|
3.5
|
10.2
|
1.0
|
|
CB
|
A:ASP76
|
3.8
|
12.4
|
1.0
|
|
C1
|
A:WA4201
|
3.9
|
16.5
|
0.5
|
|
C1
|
A:WA4201
|
3.9
|
17.2
|
0.5
|
|
CG
|
A:MET20
|
4.2
|
8.6
|
1.0
|
|
CG1
|
A:VAL23
|
4.4
|
13.7
|
1.0
|
|
CZ
|
A:ARG78
|
4.4
|
10.1
|
1.0
|
|
C6
|
A:WA4201
|
4.6
|
13.7
|
0.5
|
|
NE
|
A:ARG78
|
4.6
|
10.3
|
1.0
|
|
C2
|
A:WA4201
|
4.6
|
14.6
|
0.5
|
|
C3
|
A:WA4201
|
4.6
|
21.2
|
0.5
|
|
C3
|
A:WA4201
|
4.7
|
19.0
|
0.5
|
|
O
|
A:HOH346
|
4.7
|
10.6
|
1.0
|
|
SD
|
A:MET20
|
4.7
|
10.0
|
1.0
|
|
C2
|
A:WA4201
|
4.8
|
16.4
|
0.5
|
|
CB
|
A:VAL25
|
4.8
|
8.7
|
1.0
|
|
CE2
|
A:TYR19
|
4.9
|
8.3
|
1.0
|
|
N
|
A:ASP76
|
4.9
|
12.4
|
1.0
|
|
C6
|
A:WA4201
|
4.9
|
26.1
|
0.5
|
|
CB
|
A:VAL23
|
4.9
|
11.4
|
1.0
|
|
CB
|
A:MET20
|
5.0
|
8.0
|
1.0
|
|
CA
|
A:ASP76
|
5.0
|
12.7
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 2 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:19.6
occ:0.50
|
F13
|
A:WA4201
|
0.0
|
19.6
|
0.5
|
|
F13
|
A:WA4201
|
0.1
|
17.0
|
0.5
|
|
C8
|
A:WA4201
|
1.3
|
16.6
|
0.5
|
|
C8
|
A:WA4201
|
1.4
|
14.4
|
0.5
|
|
F15
|
A:WA4201
|
2.1
|
20.0
|
0.5
|
|
F14
|
A:WA4201
|
2.1
|
22.8
|
0.5
|
|
F15
|
A:WA4201
|
2.2
|
16.1
|
0.5
|
|
F14
|
A:WA4201
|
2.2
|
19.2
|
0.5
|
|
S4
|
A:WA4201
|
2.5
|
16.0
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
15.1
|
0.5
|
|
OD1
|
A:ASP76
|
2.9
|
11.4
|
1.0
|
|
CG
|
A:ASP76
|
3.1
|
11.1
|
1.0
|
|
OD2
|
A:ASP76
|
3.4
|
12.3
|
1.0
|
|
NH2
|
A:ARG78
|
3.4
|
10.2
|
1.0
|
|
CG2
|
A:VAL25
|
3.4
|
10.8
|
1.0
|
|
CB
|
A:ASP76
|
3.7
|
12.4
|
1.0
|
|
C1
|
A:WA4201
|
3.9
|
16.5
|
0.5
|
|
C1
|
A:WA4201
|
3.9
|
17.2
|
0.5
|
|
CG
|
A:MET20
|
4.3
|
8.6
|
1.0
|
|
CZ
|
A:ARG78
|
4.4
|
10.1
|
1.0
|
|
CG1
|
A:VAL23
|
4.4
|
13.7
|
1.0
|
|
NE
|
A:ARG78
|
4.5
|
10.3
|
1.0
|
|
C6
|
A:WA4201
|
4.6
|
13.7
|
0.5
|
|
O
|
A:HOH346
|
4.6
|
10.6
|
1.0
|
|
C2
|
A:WA4201
|
4.7
|
14.6
|
0.5
|
|
C3
|
A:WA4201
|
4.7
|
21.2
|
0.5
|
|
C3
|
A:WA4201
|
4.7
|
19.0
|
0.5
|
|
SD
|
A:MET20
|
4.8
|
10.0
|
1.0
|
|
C2
|
A:WA4201
|
4.8
|
16.4
|
0.5
|
|
N
|
A:ASP76
|
4.8
|
12.4
|
1.0
|
|
CB
|
A:VAL25
|
4.8
|
8.7
|
1.0
|
|
C6
|
A:WA4201
|
4.9
|
26.1
|
0.5
|
|
CE2
|
A:TYR19
|
4.9
|
8.3
|
1.0
|
|
CA
|
A:ASP76
|
4.9
|
12.7
|
1.0
|
|
CB
|
A:VAL23
|
4.9
|
11.4
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 3 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:19.2
occ:0.50
|
F14
|
A:WA4201
|
0.0
|
19.2
|
0.5
|
|
F14
|
A:WA4201
|
0.1
|
22.8
|
0.5
|
|
C8
|
A:WA4201
|
1.3
|
14.4
|
0.5
|
|
C8
|
A:WA4201
|
1.4
|
16.6
|
0.5
|
|
F15
|
A:WA4201
|
2.1
|
16.1
|
0.5
|
|
F15
|
A:WA4201
|
2.1
|
20.0
|
0.5
|
|
F13
|
A:WA4201
|
2.2
|
17.0
|
0.5
|
|
F13
|
A:WA4201
|
2.2
|
19.6
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
15.1
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
16.0
|
0.5
|
|
C1
|
A:WA4201
|
3.1
|
16.5
|
0.5
|
|
C1
|
A:WA4201
|
3.1
|
17.2
|
0.5
|
|
C3
|
A:WA4201
|
3.2
|
21.2
|
0.5
|
|
C3
|
A:WA4201
|
3.3
|
19.0
|
0.5
|
|
SD
|
A:MET20
|
3.3
|
10.0
|
1.0
|
|
CG
|
A:MET20
|
3.5
|
8.6
|
1.0
|
|
CZ
|
A:PHE16
|
3.9
|
12.6
|
1.0
|
|
C2
|
A:WA4201
|
4.1
|
14.6
|
0.5
|
|
C2
|
A:WA4201
|
4.3
|
16.4
|
0.5
|
|
CG2
|
A:VAL25
|
4.3
|
10.8
|
1.0
|
|
CB
|
A:ASP76
|
4.3
|
12.4
|
1.0
|
|
OD1
|
A:ASP76
|
4.3
|
11.4
|
1.0
|
|
C7
|
A:WA4201
|
4.4
|
18.2
|
0.5
|
|
C7
|
A:WA4201
|
4.4
|
21.5
|
0.5
|
|
CG
|
A:ASP76
|
4.4
|
11.1
|
1.0
|
|
CE2
|
A:PHE16
|
4.4
|
11.7
|
1.0
|
|
CB
|
A:ALA33
|
4.5
|
11.6
|
1.0
|
|
CE1
|
A:PHE16
|
4.6
|
12.2
|
1.0
|
|
C6
|
A:WA4201
|
4.7
|
13.7
|
0.5
|
|
CB
|
A:MET20
|
4.7
|
8.0
|
1.0
|
|
CE
|
A:MET20
|
5.0
|
12.0
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 4 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:22.8
occ:0.50
|
F14
|
A:WA4201
|
0.0
|
22.8
|
0.5
|
|
F14
|
A:WA4201
|
0.1
|
19.2
|
0.5
|
|
C8
|
A:WA4201
|
1.3
|
14.4
|
0.5
|
|
C8
|
A:WA4201
|
1.3
|
16.6
|
0.5
|
|
F13
|
A:WA4201
|
2.1
|
17.0
|
0.5
|
|
F15
|
A:WA4201
|
2.1
|
16.1
|
0.5
|
|
F13
|
A:WA4201
|
2.1
|
19.6
|
0.5
|
|
F15
|
A:WA4201
|
2.2
|
20.0
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
15.1
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
16.0
|
0.5
|
|
C1
|
A:WA4201
|
3.1
|
16.5
|
0.5
|
|
C1
|
A:WA4201
|
3.2
|
17.2
|
0.5
|
|
C3
|
A:WA4201
|
3.2
|
21.2
|
0.5
|
|
C3
|
A:WA4201
|
3.3
|
19.0
|
0.5
|
|
SD
|
A:MET20
|
3.4
|
10.0
|
1.0
|
|
CG
|
A:MET20
|
3.6
|
8.6
|
1.0
|
|
CZ
|
A:PHE16
|
4.0
|
12.6
|
1.0
|
|
C2
|
A:WA4201
|
4.2
|
14.6
|
0.5
|
|
CB
|
A:ASP76
|
4.2
|
12.4
|
1.0
|
|
OD1
|
A:ASP76
|
4.2
|
11.4
|
1.0
|
|
CG2
|
A:VAL25
|
4.3
|
10.8
|
1.0
|
|
CG
|
A:ASP76
|
4.3
|
11.1
|
1.0
|
|
C2
|
A:WA4201
|
4.3
|
16.4
|
0.5
|
|
C7
|
A:WA4201
|
4.4
|
18.2
|
0.5
|
|
C7
|
A:WA4201
|
4.4
|
21.5
|
0.5
|
|
CE2
|
A:PHE16
|
4.5
|
11.7
|
1.0
|
|
CB
|
A:ALA33
|
4.6
|
11.6
|
1.0
|
|
C6
|
A:WA4201
|
4.7
|
13.7
|
0.5
|
|
CE1
|
A:PHE16
|
4.7
|
12.2
|
1.0
|
|
CB
|
A:MET20
|
4.8
|
8.0
|
1.0
|
|
N
|
A:ASP76
|
4.9
|
12.4
|
1.0
|
|
OD2
|
A:ASP76
|
5.0
|
12.3
|
1.0
|
|
CG1
|
A:VAL25
|
5.0
|
10.5
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 5 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:16.1
occ:0.50
|
F15
|
A:WA4201
|
0.0
|
16.1
|
0.5
|
|
F15
|
A:WA4201
|
0.1
|
20.0
|
0.5
|
|
C8
|
A:WA4201
|
1.3
|
14.4
|
0.5
|
|
C8
|
A:WA4201
|
1.4
|
16.6
|
0.5
|
|
F14
|
A:WA4201
|
2.1
|
19.2
|
0.5
|
|
F14
|
A:WA4201
|
2.1
|
22.8
|
0.5
|
|
F13
|
A:WA4201
|
2.1
|
17.0
|
0.5
|
|
F13
|
A:WA4201
|
2.2
|
19.6
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
15.1
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
16.0
|
0.5
|
|
C1
|
A:WA4201
|
2.9
|
16.5
|
0.5
|
|
C1
|
A:WA4201
|
3.0
|
17.2
|
0.5
|
|
C2
|
A:WA4201
|
3.2
|
14.6
|
0.5
|
|
C6
|
A:WA4201
|
3.2
|
13.7
|
0.5
|
|
CZ
|
A:PHE16
|
3.4
|
12.6
|
1.0
|
|
C2
|
A:WA4201
|
3.5
|
16.4
|
0.5
|
|
CG
|
A:MET20
|
3.6
|
8.6
|
1.0
|
|
CE1
|
A:PHE16
|
3.6
|
12.2
|
1.0
|
|
CE2
|
A:TYR19
|
3.6
|
8.3
|
1.0
|
|
C6
|
A:WA4201
|
3.7
|
26.1
|
0.5
|
|
C3
|
A:WA4201
|
3.7
|
21.2
|
0.5
|
|
C3
|
A:WA4201
|
3.8
|
19.0
|
0.5
|
|
CD2
|
A:TYR19
|
4.0
|
8.3
|
1.0
|
|
SD
|
A:MET20
|
4.2
|
10.0
|
1.0
|
|
C5
|
A:WA4201
|
4.2
|
19.6
|
0.5
|
|
C11
|
A:WA4201
|
4.3
|
16.2
|
0.5
|
|
C5
|
A:WA4201
|
4.5
|
15.7
|
0.5
|
|
CE2
|
A:PHE16
|
4.5
|
11.7
|
1.0
|
|
O
|
A:HOH346
|
4.6
|
10.6
|
1.0
|
|
C7
|
A:WA4201
|
4.7
|
18.2
|
0.5
|
|
CB
|
A:MET20
|
4.7
|
8.0
|
1.0
|
|
NH2
|
A:ARG78
|
4.7
|
10.2
|
1.0
|
|
CD1
|
A:PHE16
|
4.7
|
11.3
|
1.0
|
|
C7
|
A:WA4201
|
4.7
|
21.5
|
0.5
|
|
CZ
|
A:TYR19
|
4.8
|
7.5
|
1.0
|
|
C11
|
A:WA4201
|
4.8
|
27.6
|
0.5
|
|
OD1
|
A:ASP76
|
4.9
|
11.4
|
1.0
|
|
CG2
|
A:VAL25
|
4.9
|
10.8
|
1.0
|
|
CA
|
A:MET20
|
4.9
|
7.7
|
1.0
|
|
C9
|
A:WA4201
|
4.9
|
22.1
|
0.5
|
|
Fluorine binding site 6 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 6 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:20.0
occ:0.50
|
F15
|
A:WA4201
|
0.0
|
20.0
|
0.5
|
|
F15
|
A:WA4201
|
0.1
|
16.1
|
0.5
|
|
C8
|
A:WA4201
|
1.3
|
14.4
|
0.5
|
|
C8
|
A:WA4201
|
1.3
|
16.6
|
0.5
|
|
F13
|
A:WA4201
|
2.1
|
17.0
|
0.5
|
|
F13
|
A:WA4201
|
2.1
|
19.6
|
0.5
|
|
F14
|
A:WA4201
|
2.1
|
19.2
|
0.5
|
|
F14
|
A:WA4201
|
2.2
|
22.8
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
15.1
|
0.5
|
|
S4
|
A:WA4201
|
2.6
|
16.0
|
0.5
|
|
C1
|
A:WA4201
|
2.9
|
16.5
|
0.5
|
|
C1
|
A:WA4201
|
3.0
|
17.2
|
0.5
|
|
C6
|
A:WA4201
|
3.2
|
13.7
|
0.5
|
|
C2
|
A:WA4201
|
3.2
|
14.6
|
0.5
|
|
C2
|
A:WA4201
|
3.4
|
16.4
|
0.5
|
|
CZ
|
A:PHE16
|
3.5
|
12.6
|
1.0
|
|
CE2
|
A:TYR19
|
3.6
|
8.3
|
1.0
|
|
C6
|
A:WA4201
|
3.6
|
26.1
|
0.5
|
|
CG
|
A:MET20
|
3.7
|
8.6
|
1.0
|
|
CE1
|
A:PHE16
|
3.7
|
12.2
|
1.0
|
|
C3
|
A:WA4201
|
3.7
|
21.2
|
0.5
|
|
C3
|
A:WA4201
|
3.8
|
19.0
|
0.5
|
|
CD2
|
A:TYR19
|
4.0
|
8.3
|
1.0
|
|
C11
|
A:WA4201
|
4.2
|
16.2
|
0.5
|
|
C5
|
A:WA4201
|
4.2
|
19.6
|
0.5
|
|
SD
|
A:MET20
|
4.3
|
10.0
|
1.0
|
|
O
|
A:HOH346
|
4.4
|
10.6
|
1.0
|
|
C5
|
A:WA4201
|
4.5
|
15.7
|
0.5
|
|
CE2
|
A:PHE16
|
4.6
|
11.7
|
1.0
|
|
NH2
|
A:ARG78
|
4.6
|
10.2
|
1.0
|
|
C7
|
A:WA4201
|
4.7
|
18.2
|
0.5
|
|
C11
|
A:WA4201
|
4.8
|
27.6
|
0.5
|
|
C7
|
A:WA4201
|
4.8
|
21.5
|
0.5
|
|
CZ
|
A:TYR19
|
4.8
|
7.5
|
1.0
|
|
OD1
|
A:ASP76
|
4.8
|
11.4
|
1.0
|
|
CB
|
A:MET20
|
4.8
|
8.0
|
1.0
|
|
CD1
|
A:PHE16
|
4.8
|
11.3
|
1.0
|
|
CG2
|
A:VAL25
|
4.9
|
10.8
|
1.0
|
|
C9
|
A:WA4201
|
4.9
|
22.1
|
0.5
|
|
CA
|
A:MET20
|
5.0
|
7.7
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 7 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:18.9
occ:0.50
|
F19
|
A:WA4201
|
0.0
|
18.9
|
0.5
|
|
F19
|
A:WA4201
|
0.7
|
34.5
|
0.5
|
|
C18
|
A:WA4201
|
1.3
|
16.8
|
0.5
|
|
C18
|
A:WA4201
|
1.6
|
35.1
|
0.5
|
|
F21
|
A:WA4201
|
2.1
|
20.3
|
0.5
|
|
F20
|
A:WA4201
|
2.2
|
18.6
|
0.5
|
|
S12
|
A:WA4201
|
2.2
|
45.5
|
0.5
|
|
S12
|
A:WA4201
|
2.5
|
15.7
|
0.5
|
|
F20
|
A:WA4201
|
2.5
|
51.4
|
0.5
|
|
F21
|
A:WA4201
|
2.6
|
34.8
|
0.5
|
|
OG
|
A:SER55
|
3.0
|
12.8
|
1.0
|
|
O
|
A:HOH325
|
3.1
|
16.2
|
1.0
|
|
CB
|
A:ALA36
|
3.3
|
13.5
|
1.0
|
|
CB
|
A:SER55
|
3.7
|
13.3
|
1.0
|
|
CG
|
A:PRO38
|
3.7
|
19.3
|
1.0
|
|
C7
|
A:WA4201
|
3.8
|
21.5
|
0.5
|
|
C7
|
A:WA4201
|
3.9
|
18.2
|
0.5
|
|
CD2
|
A:PHE57
|
4.0
|
17.8
|
1.0
|
|
CB
|
A:PHE57
|
4.2
|
12.8
|
1.0
|
|
CB
|
A:PRO38
|
4.3
|
12.2
|
1.0
|
|
CD
|
A:PRO38
|
4.3
|
10.9
|
1.0
|
|
O
|
A:HOH408
|
4.6
|
20.9
|
1.0
|
|
CG
|
A:PHE57
|
4.6
|
14.5
|
1.0
|
|
O
|
A:ALA33
|
4.6
|
10.4
|
1.0
|
|
C3
|
A:WA4201
|
4.7
|
19.0
|
0.5
|
|
C3
|
A:WA4201
|
4.7
|
21.2
|
0.5
|
|
OG
|
A:SER53
|
4.7
|
16.6
|
1.0
|
|
CA
|
A:ALA36
|
4.7
|
10.6
|
1.0
|
|
C9
|
A:WA4201
|
4.7
|
16.5
|
0.5
|
|
O16
|
A:WA4201
|
4.7
|
28.0
|
0.5
|
|
C9
|
A:WA4201
|
4.7
|
22.1
|
0.5
|
|
O16
|
A:WA4201
|
4.8
|
17.4
|
0.5
|
|
O
|
A:HOH348
|
4.9
|
12.6
|
1.0
|
|
N
|
A:LYS58
|
5.0
|
13.1
|
1.0
|
|
O
|
A:LYS58
|
5.0
|
13.2
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 8 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:34.5
occ:0.50
|
F19
|
A:WA4201
|
0.0
|
34.5
|
0.5
|
|
F19
|
A:WA4201
|
0.7
|
18.9
|
0.5
|
|
C18
|
A:WA4201
|
1.2
|
16.8
|
0.5
|
|
C18
|
A:WA4201
|
1.3
|
35.1
|
0.5
|
|
F21
|
A:WA4201
|
1.7
|
20.3
|
0.5
|
|
F20
|
A:WA4201
|
2.0
|
18.6
|
0.5
|
|
F21
|
A:WA4201
|
2.3
|
34.8
|
0.5
|
|
F20
|
A:WA4201
|
2.3
|
51.4
|
0.5
|
|
S12
|
A:WA4201
|
2.4
|
45.5
|
0.5
|
|
O
|
A:HOH325
|
2.5
|
16.2
|
1.0
|
|
S12
|
A:WA4201
|
2.8
|
15.7
|
0.5
|
|
OG
|
A:SER55
|
2.9
|
12.8
|
1.0
|
|
CB
|
A:SER55
|
3.6
|
13.3
|
1.0
|
|
CG
|
A:PRO38
|
3.6
|
19.3
|
1.0
|
|
CB
|
A:ALA36
|
3.8
|
13.5
|
1.0
|
|
C7
|
A:WA4201
|
3.9
|
21.5
|
0.5
|
|
C7
|
A:WA4201
|
3.9
|
18.2
|
0.5
|
|
CB
|
A:PRO38
|
4.0
|
12.2
|
1.0
|
|
O
|
A:HOH408
|
4.0
|
20.9
|
1.0
|
|
OG
|
A:SER53
|
4.1
|
16.6
|
1.0
|
|
CD2
|
A:PHE57
|
4.3
|
17.8
|
1.0
|
|
CD
|
A:PRO38
|
4.4
|
10.9
|
1.0
|
|
CB
|
A:PHE57
|
4.5
|
12.8
|
1.0
|
|
O
|
A:LYS58
|
4.6
|
13.2
|
1.0
|
|
C9
|
A:WA4201
|
4.7
|
16.5
|
0.5
|
|
O16
|
A:WA4201
|
4.7
|
28.0
|
0.5
|
|
O16
|
A:WA4201
|
4.7
|
17.4
|
0.5
|
|
C3
|
A:WA4201
|
4.7
|
19.0
|
0.5
|
|
C9
|
A:WA4201
|
4.7
|
22.1
|
0.5
|
|
C3
|
A:WA4201
|
4.7
|
21.2
|
0.5
|
|
N
|
A:LYS58
|
4.9
|
13.1
|
1.0
|
|
CA
|
A:SER55
|
4.9
|
11.6
|
1.0
|
|
CG
|
A:PHE57
|
4.9
|
14.5
|
1.0
|
|
CA
|
A:PRO38
|
4.9
|
10.0
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 9 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:18.6
occ:0.50
|
F20
|
A:WA4201
|
0.0
|
18.6
|
0.5
|
|
F20
|
A:WA4201
|
0.5
|
51.4
|
0.5
|
|
C18
|
A:WA4201
|
1.0
|
35.1
|
0.5
|
|
C18
|
A:WA4201
|
1.3
|
16.8
|
0.5
|
|
F19
|
A:WA4201
|
2.0
|
34.5
|
0.5
|
|
F21
|
A:WA4201
|
2.0
|
34.8
|
0.5
|
|
S12
|
A:WA4201
|
2.0
|
45.5
|
0.5
|
|
F21
|
A:WA4201
|
2.1
|
20.3
|
0.5
|
|
F19
|
A:WA4201
|
2.2
|
18.9
|
0.5
|
|
S12
|
A:WA4201
|
2.6
|
15.7
|
0.5
|
|
C7
|
A:WA4201
|
2.9
|
21.5
|
0.5
|
|
O
|
A:HOH408
|
3.1
|
20.9
|
1.0
|
|
C7
|
A:WA4201
|
3.1
|
18.2
|
0.5
|
|
C3
|
A:WA4201
|
3.2
|
19.0
|
0.5
|
|
C3
|
A:WA4201
|
3.3
|
21.2
|
0.5
|
|
O
|
A:HOH325
|
3.3
|
16.2
|
1.0
|
|
CB
|
A:ALA75
|
3.5
|
13.6
|
1.0
|
|
CD2
|
A:PHE57
|
3.5
|
17.8
|
1.0
|
|
CE2
|
A:PHE57
|
4.1
|
21.1
|
1.0
|
|
C9
|
A:WA4201
|
4.1
|
16.5
|
0.5
|
|
C9
|
A:WA4201
|
4.1
|
22.1
|
0.5
|
|
O
|
A:HOH439
|
4.3
|
21.3
|
1.0
|
|
OG
|
A:SER55
|
4.3
|
12.8
|
1.0
|
|
C1
|
A:WA4201
|
4.5
|
17.2
|
0.5
|
|
C1
|
A:WA4201
|
4.5
|
16.5
|
0.5
|
|
OG
|
A:SER53
|
4.6
|
16.6
|
1.0
|
|
CB
|
A:LYS58
|
4.6
|
17.7
|
0.5
|
|
CG
|
A:PHE57
|
4.6
|
14.5
|
1.0
|
|
CB
|
A:LYS58
|
4.7
|
14.6
|
0.5
|
|
O16
|
A:WA4201
|
4.7
|
28.0
|
0.5
|
|
O16
|
A:WA4201
|
4.7
|
17.4
|
0.5
|
|
CB
|
A:PHE57
|
4.9
|
12.8
|
1.0
|
|
CA
|
A:ALA75
|
5.0
|
12.4
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 7fyy
Go back to
Fluorine Binding Sites List in 7fyy
Fluorine binding site 10 out
of 12 in the Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol
 Mono view
 Stereo pair view
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A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Human FABP4 in Complex with 5,7- Bis(Trifluoromethylsulfanyl)Quinolin-8-Ol within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:51.4
occ:0.50
|
F20
|
A:WA4201
|
0.0
|
51.4
|
0.5
|
|
F20
|
A:WA4201
|
0.5
|
18.6
|
0.5
|
|
C18
|
A:WA4201
|
1.4
|
35.1
|
0.5
|
|
C18
|
A:WA4201
|
1.8
|
16.8
|
0.5
|
|
F21
|
A:WA4201
|
2.3
|
34.8
|
0.5
|
|
F19
|
A:WA4201
|
2.3
|
34.5
|
0.5
|
|
F21
|
A:WA4201
|
2.4
|
20.3
|
0.5
|
|
F19
|
A:WA4201
|
2.5
|
18.9
|
0.5
|
|
S12
|
A:WA4201
|
2.6
|
45.5
|
0.5
|
|
O
|
A:HOH408
|
2.7
|
20.9
|
1.0
|
|
S12
|
A:WA4201
|
3.1
|
15.7
|
0.5
|
|
CB
|
A:ALA75
|
3.2
|
13.6
|
1.0
|
|
O
|
A:HOH325
|
3.2
|
16.2
|
1.0
|
|
C7
|
A:WA4201
|
3.3
|
21.5
|
0.5
|
|
C7
|
A:WA4201
|
3.5
|
18.2
|
0.5
|
|
C3
|
A:WA4201
|
3.5
|
19.0
|
0.5
|
|
CD2
|
A:PHE57
|
3.5
|
17.8
|
1.0
|
|
C3
|
A:WA4201
|
3.6
|
21.2
|
0.5
|
|
CE2
|
A:PHE57
|
4.0
|
21.1
|
1.0
|
|
O
|
A:HOH439
|
4.1
|
21.3
|
1.0
|
|
CB
|
A:LYS58
|
4.2
|
17.7
|
0.5
|
|
CB
|
A:LYS58
|
4.2
|
14.6
|
0.5
|
|
OG
|
A:SER55
|
4.3
|
12.8
|
1.0
|
|
C9
|
A:WA4201
|
4.5
|
16.5
|
0.5
|
|
C9
|
A:WA4201
|
4.5
|
22.1
|
0.5
|
|
OG
|
A:SER53
|
4.6
|
16.6
|
1.0
|
|
CG
|
A:PHE57
|
4.6
|
14.5
|
1.0
|
|
CA
|
A:ALA75
|
4.6
|
12.4
|
1.0
|
|
C1
|
A:WA4201
|
4.6
|
17.2
|
0.5
|
|
CG
|
A:LYS58
|
4.7
|
13.0
|
0.5
|
|
C1
|
A:WA4201
|
4.7
|
16.5
|
0.5
|
|
O
|
A:LYS58
|
4.7
|
13.2
|
1.0
|
|
N
|
A:LYS58
|
4.8
|
13.1
|
1.0
|
|
CB
|
A:PHE57
|
4.9
|
12.8
|
1.0
|
|
CA
|
A:LYS58
|
5.0
|
13.5
|
0.5
|
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Reference:
U.Obst,
C.Magnone,
B.Kuhn,
M.G.Rudolph.
Crystal Structure of A Human FABP4 Complex To Be Published.
Page generated: Fri Aug 2 07:20:18 2024
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