Fluorine in PDB 7g1h: Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
Protein crystallography data
The structure of Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid, PDB code: 7g1h
was solved by
A.Ehler,
J.Benz,
U.Obst,
R.Masciadri,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
43.81 /
1.12
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
32.549,
54.014,
74.846,
90,
90,
90
|
|
R / Rfree (%)
|
13.1 /
16.1
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
(pdb code 7g1h). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid, PDB code: 7g1h:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7g1h
Go back to
Fluorine Binding Sites List in 7g1h
Fluorine binding site 1 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
 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 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F204
b:27.5
occ:0.70
|
F14
|
A:W9B204
|
0.0
|
27.5
|
0.7
|
|
F14
|
A:W9B204
|
0.7
|
33.6
|
0.3
|
|
C3
|
A:W9B204
|
1.4
|
18.9
|
0.7
|
|
C3
|
A:W9B204
|
1.6
|
20.1
|
0.3
|
|
F15
|
A:W9B204
|
2.0
|
22.7
|
0.3
|
|
F15
|
A:W9B204
|
2.2
|
20.7
|
0.7
|
|
F16
|
A:W9B204
|
2.3
|
25.9
|
0.7
|
|
C1
|
A:W9B204
|
2.4
|
16.4
|
0.7
|
|
H27
|
A:W9B204
|
2.5
|
20.8
|
0.7
|
|
F16
|
A:W9B204
|
2.6
|
30.1
|
0.3
|
|
C1
|
A:W9B204
|
2.6
|
16.4
|
0.3
|
|
C8
|
A:W9B204
|
2.8
|
20.6
|
0.7
|
|
HG11
|
A:VAL115
|
2.9
|
12.5
|
1.0
|
|
O13
|
A:W9B204
|
2.9
|
21.7
|
0.7
|
|
C8
|
A:W9B204
|
2.9
|
15.0
|
0.3
|
|
HE1
|
A:MET40
|
3.0
|
22.1
|
1.0
|
|
HH21
|
A:ARG106
|
3.1
|
24.2
|
1.0
|
|
O13
|
A:W9B204
|
3.1
|
16.5
|
0.3
|
|
O18
|
A:W9B204
|
3.3
|
16.1
|
0.3
|
|
O12
|
A:W9B204
|
3.3
|
28.7
|
0.7
|
|
O18
|
A:W9B204
|
3.4
|
18.1
|
0.7
|
|
HE2
|
A:MET40
|
3.4
|
21.8
|
1.0
|
|
HH
|
A:TYR128
|
3.4
|
11.5
|
1.0
|
|
O12
|
A:W9B204
|
3.4
|
19.0
|
0.3
|
|
NH2
|
A:ARG106
|
3.5
|
26.7
|
1.0
|
|
CE
|
A:MET40
|
3.6
|
25.9
|
1.0
|
|
HH22
|
A:ARG106
|
3.6
|
24.9
|
1.0
|
|
O
|
A:HOH437
|
3.7
|
33.9
|
1.0
|
|
HG21
|
A:VAL115
|
3.7
|
11.8
|
1.0
|
|
CG1
|
A:VAL115
|
3.8
|
13.3
|
1.0
|
|
HG21
|
A:ILE104
|
3.8
|
10.3
|
0.8
|
|
C2
|
A:W9B204
|
3.8
|
16.9
|
0.7
|
|
HG21
|
A:ILE104
|
3.8
|
10.4
|
0.2
|
|
C2
|
A:W9B204
|
3.9
|
12.5
|
0.3
|
|
HE3
|
A:MET40
|
4.1
|
24.6
|
1.0
|
|
H27
|
A:W9B204
|
4.1
|
17.7
|
0.3
|
|
HG12
|
A:VAL115
|
4.1
|
12.7
|
1.0
|
|
HE
|
A:ARG106
|
4.1
|
19.0
|
1.0
|
|
H25
|
A:W9B204
|
4.2
|
16.4
|
0.7
|
|
CZ
|
A:ARG106
|
4.2
|
21.2
|
1.0
|
|
HG13
|
A:VAL115
|
4.2
|
12.2
|
1.0
|
|
OH
|
A:TYR128
|
4.2
|
11.8
|
1.0
|
|
O17
|
A:W9B204
|
4.4
|
15.1
|
0.3
|
|
O
|
A:HOH317
|
4.4
|
27.2
|
1.0
|
|
NE
|
A:ARG106
|
4.4
|
18.7
|
1.0
|
|
C6
|
A:W9B204
|
4.5
|
15.9
|
0.7
|
|
HE1
|
A:TYR128
|
4.5
|
9.9
|
1.0
|
|
O
|
A:HOH380
|
4.5
|
17.6
|
1.0
|
|
C4
|
A:W9B204
|
4.5
|
14.4
|
0.3
|
|
CG2
|
A:ILE104
|
4.6
|
10.6
|
0.8
|
|
CG2
|
A:VAL115
|
4.6
|
11.7
|
1.0
|
|
O
|
A:HOH474
|
4.6
|
38.3
|
1.0
|
|
HG22
|
A:ILE104
|
4.6
|
10.1
|
0.8
|
|
HD13
|
A:ILE104
|
4.6
|
18.6
|
0.8
|
|
CG2
|
A:ILE104
|
4.6
|
10.8
|
0.2
|
|
CB
|
A:VAL115
|
4.7
|
10.8
|
1.0
|
|
HG22
|
A:ILE104
|
4.7
|
9.9
|
0.2
|
|
HB
|
A:VAL115
|
4.8
|
10.9
|
1.0
|
|
HG23
|
A:ILE104
|
4.8
|
10.3
|
0.8
|
|
H25
|
A:W9B204
|
4.8
|
13.2
|
0.3
|
|
C6
|
A:W9B204
|
4.8
|
13.4
|
0.3
|
|
HG23
|
A:ILE104
|
4.8
|
10.1
|
0.2
|
|
C4
|
A:W9B204
|
4.9
|
16.5
|
0.7
|
|
O17
|
A:W9B204
|
4.9
|
29.9
|
0.7
|
|
SD
|
A:MET40
|
5.0
|
19.9
|
1.0
|
|
CZ
|
A:TYR128
|
5.0
|
10.4
|
1.0
|
|
CE1
|
A:TYR128
|
5.0
|
10.5
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7g1h
Go back to
Fluorine Binding Sites List in 7g1h
Fluorine binding site 2 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
 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 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F204
b:33.6
occ:0.30
|
F14
|
A:W9B204
|
0.0
|
33.6
|
0.3
|
|
F14
|
A:W9B204
|
0.7
|
27.5
|
0.7
|
|
C3
|
A:W9B204
|
1.4
|
20.1
|
0.3
|
|
C3
|
A:W9B204
|
1.4
|
18.9
|
0.7
|
|
H27
|
A:W9B204
|
1.9
|
20.8
|
0.7
|
|
F16
|
A:W9B204
|
2.0
|
25.9
|
0.7
|
|
C1
|
A:W9B204
|
2.1
|
16.4
|
0.7
|
|
F16
|
A:W9B204
|
2.2
|
30.1
|
0.3
|
|
O13
|
A:W9B204
|
2.2
|
21.7
|
0.7
|
|
F15
|
A:W9B204
|
2.3
|
22.7
|
0.3
|
|
C1
|
A:W9B204
|
2.3
|
16.4
|
0.3
|
|
O13
|
A:W9B204
|
2.5
|
16.5
|
0.3
|
|
F15
|
A:W9B204
|
2.6
|
20.7
|
0.7
|
|
C8
|
A:W9B204
|
2.7
|
20.6
|
0.7
|
|
C8
|
A:W9B204
|
2.8
|
15.0
|
0.3
|
|
HG11
|
A:VAL115
|
2.8
|
12.5
|
1.0
|
|
O12
|
A:W9B204
|
3.1
|
28.7
|
0.7
|
|
HG21
|
A:ILE104
|
3.2
|
10.3
|
0.8
|
|
O12
|
A:W9B204
|
3.2
|
19.0
|
0.3
|
|
HG21
|
A:ILE104
|
3.3
|
10.4
|
0.2
|
|
HH21
|
A:ARG106
|
3.4
|
24.2
|
1.0
|
|
H27
|
A:W9B204
|
3.5
|
17.7
|
0.3
|
|
O18
|
A:W9B204
|
3.5
|
16.1
|
0.3
|
|
C2
|
A:W9B204
|
3.5
|
16.9
|
0.7
|
|
NH2
|
A:ARG106
|
3.6
|
26.7
|
1.0
|
|
O18
|
A:W9B204
|
3.6
|
18.1
|
0.7
|
|
HE1
|
A:MET40
|
3.6
|
22.1
|
1.0
|
|
HH22
|
A:ARG106
|
3.6
|
24.9
|
1.0
|
|
C2
|
A:W9B204
|
3.6
|
12.5
|
0.3
|
|
CG1
|
A:VAL115
|
3.7
|
13.3
|
1.0
|
|
HG12
|
A:VAL115
|
3.9
|
12.7
|
1.0
|
|
HD13
|
A:ILE104
|
3.9
|
18.6
|
0.8
|
|
HH
|
A:TYR128
|
4.0
|
11.5
|
1.0
|
|
CG2
|
A:ILE104
|
4.1
|
10.6
|
0.8
|
|
O
|
A:HOH317
|
4.1
|
27.2
|
1.0
|
|
HE2
|
A:MET40
|
4.1
|
21.8
|
1.0
|
|
HG13
|
A:VAL115
|
4.1
|
12.2
|
1.0
|
|
O
|
A:HOH437
|
4.1
|
33.9
|
1.0
|
|
HG21
|
A:VAL115
|
4.1
|
11.8
|
1.0
|
|
CG2
|
A:ILE104
|
4.1
|
10.8
|
0.2
|
|
HG22
|
A:ILE104
|
4.2
|
10.1
|
0.8
|
|
CZ
|
A:ARG106
|
4.2
|
21.2
|
1.0
|
|
H25
|
A:W9B204
|
4.2
|
16.4
|
0.7
|
|
HG23
|
A:ILE104
|
4.3
|
10.3
|
0.8
|
|
CE
|
A:MET40
|
4.3
|
25.9
|
1.0
|
|
H25
|
A:W9B204
|
4.3
|
13.2
|
0.3
|
|
O17
|
A:W9B204
|
4.3
|
29.9
|
0.7
|
|
HG22
|
A:ILE104
|
4.4
|
9.9
|
0.2
|
|
HG23
|
A:ILE104
|
4.4
|
10.1
|
0.2
|
|
C6
|
A:W9B204
|
4.4
|
15.9
|
0.7
|
|
C6
|
A:W9B204
|
4.4
|
13.4
|
0.3
|
|
C4
|
A:W9B204
|
4.4
|
16.5
|
0.7
|
|
HG12
|
A:ILE104
|
4.5
|
11.1
|
0.2
|
|
C4
|
A:W9B204
|
4.5
|
14.4
|
0.3
|
|
HE
|
A:ARG106
|
4.5
|
19.0
|
1.0
|
|
O17
|
A:W9B204
|
4.6
|
15.1
|
0.3
|
|
O
|
A:HOH474
|
4.6
|
38.3
|
1.0
|
|
HG
|
A:CYS117
|
4.7
|
14.9
|
1.0
|
|
NE
|
A:ARG106
|
4.7
|
18.7
|
1.0
|
|
HE3
|
A:MET40
|
4.7
|
24.6
|
1.0
|
|
H28
|
A:W9B204
|
4.7
|
25.0
|
0.7
|
|
CB
|
A:VAL115
|
4.8
|
10.8
|
1.0
|
|
SG
|
A:CYS117
|
4.8
|
17.0
|
1.0
|
|
CD1
|
A:ILE104
|
4.8
|
22.2
|
0.8
|
|
OH
|
A:TYR128
|
4.8
|
11.8
|
1.0
|
|
HB
|
A:VAL115
|
4.9
|
10.9
|
1.0
|
|
CG2
|
A:VAL115
|
4.9
|
11.7
|
1.0
|
|
HE1
|
A:TYR128
|
5.0
|
9.9
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7g1h
Go back to
Fluorine Binding Sites List in 7g1h
Fluorine binding site 3 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
 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 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F204
b:20.7
occ:0.70
|
F15
|
A:W9B204
|
0.0
|
20.7
|
0.7
|
|
F15
|
A:W9B204
|
0.3
|
22.7
|
0.3
|
|
C3
|
A:W9B204
|
1.4
|
18.9
|
0.7
|
|
C3
|
A:W9B204
|
1.7
|
20.1
|
0.3
|
|
F14
|
A:W9B204
|
2.2
|
27.5
|
0.7
|
|
F16
|
A:W9B204
|
2.3
|
25.9
|
0.7
|
|
C1
|
A:W9B204
|
2.4
|
16.4
|
0.7
|
|
H25
|
A:W9B204
|
2.5
|
16.4
|
0.7
|
|
F14
|
A:W9B204
|
2.6
|
33.6
|
0.3
|
|
F16
|
A:W9B204
|
2.6
|
30.1
|
0.3
|
|
C1
|
A:W9B204
|
2.7
|
16.4
|
0.3
|
|
O17
|
A:W9B204
|
2.7
|
15.1
|
0.3
|
|
C8
|
A:W9B204
|
2.9
|
20.6
|
0.7
|
|
O18
|
A:W9B204
|
2.9
|
18.1
|
0.7
|
|
HH
|
A:TYR128
|
3.0
|
11.5
|
1.0
|
|
O
|
A:HOH380
|
3.0
|
17.6
|
1.0
|
|
O18
|
A:W9B204
|
3.0
|
16.1
|
0.3
|
|
C2
|
A:W9B204
|
3.0
|
16.9
|
0.7
|
|
C6
|
A:W9B204
|
3.0
|
15.9
|
0.7
|
|
C2
|
A:W9B204
|
3.1
|
12.5
|
0.3
|
|
C4
|
A:W9B204
|
3.1
|
14.4
|
0.3
|
|
O
|
A:HOH437
|
3.1
|
33.9
|
1.0
|
|
C8
|
A:W9B204
|
3.1
|
15.0
|
0.3
|
|
H35
|
A:W9B204
|
3.3
|
17.5
|
0.3
|
|
HE2
|
A:MET40
|
3.5
|
21.8
|
1.0
|
|
H28
|
A:W9B204
|
3.6
|
14.6
|
0.3
|
|
OH
|
A:TYR128
|
3.6
|
11.8
|
1.0
|
|
O13
|
A:W9B204
|
3.6
|
21.7
|
0.7
|
|
O
|
A:HOH474
|
3.6
|
38.3
|
1.0
|
|
HG
|
A:SER53
|
3.7
|
19.0
|
1.0
|
|
H47
|
A:W9B204
|
3.7
|
19.4
|
0.7
|
|
H45
|
A:W9B204
|
3.8
|
21.8
|
0.7
|
|
O13
|
A:W9B204
|
3.8
|
16.5
|
0.3
|
|
H27
|
A:W9B204
|
3.9
|
20.8
|
0.7
|
|
HB2
|
A:SER53
|
3.9
|
17.7
|
1.0
|
|
HH21
|
A:ARG106
|
4.0
|
24.2
|
1.0
|
|
O
|
A:HOH472
|
4.0
|
29.6
|
1.0
|
|
OG
|
A:SER53
|
4.0
|
21.7
|
1.0
|
|
O12
|
A:W9B204
|
4.1
|
28.7
|
0.7
|
|
HE1
|
A:MET40
|
4.1
|
22.1
|
1.0
|
|
C7
|
A:W9B204
|
4.2
|
12.2
|
0.7
|
|
C6
|
A:W9B204
|
4.2
|
13.4
|
0.3
|
|
C5
|
A:W9B204
|
4.2
|
14.1
|
0.3
|
|
CE
|
A:MET40
|
4.2
|
25.9
|
1.0
|
|
C24
|
A:W9B204
|
4.2
|
21.7
|
0.7
|
|
O12
|
A:W9B204
|
4.3
|
19.0
|
0.3
|
|
C20
|
A:W9B204
|
4.3
|
16.6
|
0.3
|
|
C4
|
A:W9B204
|
4.3
|
16.5
|
0.7
|
|
CB
|
A:SER53
|
4.5
|
19.1
|
1.0
|
|
H34
|
A:W9B204
|
4.6
|
16.7
|
0.3
|
|
NH2
|
A:ARG106
|
4.6
|
26.7
|
1.0
|
|
H27
|
A:W9B204
|
4.6
|
17.7
|
0.3
|
|
HH22
|
A:ARG106
|
4.6
|
24.9
|
1.0
|
|
H25
|
A:W9B204
|
4.7
|
13.2
|
0.3
|
|
HE3
|
A:MET40
|
4.7
|
24.6
|
1.0
|
|
HG3
|
A:PRO38
|
4.8
|
13.5
|
1.0
|
|
HH21
|
A:ARG126
|
4.8
|
12.0
|
1.0
|
|
CZ
|
A:TYR128
|
4.8
|
10.4
|
1.0
|
|
C11
|
A:W9B204
|
4.8
|
14.7
|
0.7
|
|
C10
|
A:W9B204
|
4.9
|
15.0
|
0.3
|
|
HB3
|
A:SER53
|
4.9
|
18.5
|
1.0
|
|
HG11
|
A:VAL115
|
4.9
|
12.5
|
1.0
|
|
O17
|
A:W9B204
|
5.0
|
29.9
|
0.7
|
|
H33
|
A:W9B204
|
5.0
|
17.3
|
0.3
|
|
Fluorine binding site 4 out
of 6 in 7g1h
Go back to
Fluorine Binding Sites List in 7g1h
Fluorine binding site 4 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
 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 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F204
b:22.7
occ:0.30
|
F15
|
A:W9B204
|
0.0
|
22.7
|
0.3
|
|
F15
|
A:W9B204
|
0.3
|
20.7
|
0.7
|
|
C3
|
A:W9B204
|
1.1
|
18.9
|
0.7
|
|
C3
|
A:W9B204
|
1.4
|
20.1
|
0.3
|
|
F16
|
A:W9B204
|
2.0
|
25.9
|
0.7
|
|
F14
|
A:W9B204
|
2.0
|
27.5
|
0.7
|
|
C1
|
A:W9B204
|
2.1
|
16.4
|
0.7
|
|
F16
|
A:W9B204
|
2.3
|
30.1
|
0.3
|
|
F14
|
A:W9B204
|
2.3
|
33.6
|
0.3
|
|
C1
|
A:W9B204
|
2.4
|
16.4
|
0.3
|
|
H25
|
A:W9B204
|
2.5
|
16.4
|
0.7
|
|
C8
|
A:W9B204
|
2.8
|
20.6
|
0.7
|
|
O17
|
A:W9B204
|
2.8
|
15.1
|
0.3
|
|
C2
|
A:W9B204
|
2.8
|
16.9
|
0.7
|
|
C2
|
A:W9B204
|
2.9
|
12.5
|
0.3
|
|
C6
|
A:W9B204
|
3.0
|
15.9
|
0.7
|
|
O18
|
A:W9B204
|
3.0
|
18.1
|
0.7
|
|
O18
|
A:W9B204
|
3.0
|
16.1
|
0.3
|
|
C8
|
A:W9B204
|
3.0
|
15.0
|
0.3
|
|
C4
|
A:W9B204
|
3.0
|
14.4
|
0.3
|
|
HH
|
A:TYR128
|
3.2
|
11.5
|
1.0
|
|
O
|
A:HOH437
|
3.2
|
33.9
|
1.0
|
|
O13
|
A:W9B204
|
3.3
|
21.7
|
0.7
|
|
O
|
A:HOH380
|
3.3
|
17.6
|
1.0
|
|
H35
|
A:W9B204
|
3.4
|
17.5
|
0.3
|
|
O
|
A:HOH474
|
3.5
|
38.3
|
1.0
|
|
O13
|
A:W9B204
|
3.5
|
16.5
|
0.3
|
|
H27
|
A:W9B204
|
3.6
|
20.8
|
0.7
|
|
HE2
|
A:MET40
|
3.7
|
21.8
|
1.0
|
|
H28
|
A:W9B204
|
3.7
|
14.6
|
0.3
|
|
OH
|
A:TYR128
|
3.8
|
11.8
|
1.0
|
|
HH21
|
A:ARG106
|
3.9
|
24.2
|
1.0
|
|
O12
|
A:W9B204
|
3.9
|
28.7
|
0.7
|
|
H47
|
A:W9B204
|
3.9
|
19.4
|
0.7
|
|
O
|
A:HOH472
|
4.0
|
29.6
|
1.0
|
|
C6
|
A:W9B204
|
4.0
|
13.4
|
0.3
|
|
H45
|
A:W9B204
|
4.0
|
21.8
|
0.7
|
|
HG
|
A:SER53
|
4.0
|
19.0
|
1.0
|
|
HB2
|
A:SER53
|
4.1
|
17.7
|
1.0
|
|
C4
|
A:W9B204
|
4.1
|
16.5
|
0.7
|
|
O12
|
A:W9B204
|
4.1
|
19.0
|
0.3
|
|
HE1
|
A:MET40
|
4.1
|
22.1
|
1.0
|
|
C7
|
A:W9B204
|
4.1
|
12.2
|
0.7
|
|
C5
|
A:W9B204
|
4.2
|
14.1
|
0.3
|
|
OG
|
A:SER53
|
4.3
|
21.7
|
1.0
|
|
H27
|
A:W9B204
|
4.3
|
17.7
|
0.3
|
|
CE
|
A:MET40
|
4.4
|
25.9
|
1.0
|
|
H25
|
A:W9B204
|
4.4
|
13.2
|
0.3
|
|
C24
|
A:W9B204
|
4.4
|
21.7
|
0.7
|
|
NH2
|
A:ARG106
|
4.4
|
26.7
|
1.0
|
|
HH22
|
A:ARG106
|
4.4
|
24.9
|
1.0
|
|
C20
|
A:W9B204
|
4.4
|
16.6
|
0.3
|
|
O17
|
A:W9B204
|
4.7
|
29.9
|
0.7
|
|
CB
|
A:SER53
|
4.7
|
19.1
|
1.0
|
|
H34
|
A:W9B204
|
4.8
|
16.7
|
0.3
|
|
HG11
|
A:VAL115
|
4.8
|
12.5
|
1.0
|
|
HE3
|
A:MET40
|
4.8
|
24.6
|
1.0
|
|
HH21
|
A:ARG126
|
4.9
|
12.0
|
1.0
|
|
C11
|
A:W9B204
|
4.9
|
14.7
|
0.7
|
|
C10
|
A:W9B204
|
5.0
|
15.0
|
0.3
|
|
HG3
|
A:PRO38
|
5.0
|
13.5
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7g1h
Go back to
Fluorine Binding Sites List in 7g1h
Fluorine binding site 5 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
 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 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F204
b:25.9
occ:0.70
|
F16
|
A:W9B204
|
0.0
|
25.9
|
0.7
|
|
F16
|
A:W9B204
|
0.5
|
30.1
|
0.3
|
|
C3
|
A:W9B204
|
1.3
|
20.1
|
0.3
|
|
C3
|
A:W9B204
|
1.4
|
18.9
|
0.7
|
|
F15
|
A:W9B204
|
2.0
|
22.7
|
0.3
|
|
F14
|
A:W9B204
|
2.0
|
33.6
|
0.3
|
|
F15
|
A:W9B204
|
2.3
|
20.7
|
0.7
|
|
F14
|
A:W9B204
|
2.3
|
27.5
|
0.7
|
|
C1
|
A:W9B204
|
2.4
|
16.4
|
0.7
|
|
C1
|
A:W9B204
|
2.7
|
16.4
|
0.3
|
|
O13
|
A:W9B204
|
2.7
|
21.7
|
0.7
|
|
O
|
A:HOH474
|
2.8
|
38.3
|
1.0
|
|
C2
|
A:W9B204
|
2.9
|
16.9
|
0.7
|
|
O13
|
A:W9B204
|
3.0
|
16.5
|
0.3
|
|
H27
|
A:W9B204
|
3.0
|
20.8
|
0.7
|
|
C2
|
A:W9B204
|
3.2
|
12.5
|
0.3
|
|
HH22
|
A:ARG106
|
3.2
|
24.9
|
1.0
|
|
HH21
|
A:ARG106
|
3.4
|
24.2
|
1.0
|
|
O
|
A:HOH317
|
3.5
|
27.2
|
1.0
|
|
O
|
A:HOH437
|
3.5
|
33.9
|
1.0
|
|
NH2
|
A:ARG106
|
3.6
|
26.7
|
1.0
|
|
C4
|
A:W9B204
|
3.6
|
16.5
|
0.7
|
|
O17
|
A:W9B204
|
3.7
|
29.9
|
0.7
|
|
C8
|
A:W9B204
|
3.7
|
20.6
|
0.7
|
|
C6
|
A:W9B204
|
3.7
|
13.4
|
0.3
|
|
O
|
A:HOH425
|
3.7
|
34.2
|
1.0
|
|
H25
|
A:W9B204
|
3.7
|
13.2
|
0.3
|
|
C6
|
A:W9B204
|
3.7
|
15.9
|
0.7
|
|
HD13
|
A:ILE104
|
3.7
|
18.6
|
0.8
|
|
O
|
A:HOH472
|
3.7
|
29.6
|
1.0
|
|
H27
|
A:W9B204
|
3.8
|
17.7
|
0.3
|
|
H28
|
A:W9B204
|
3.8
|
25.0
|
0.7
|
|
H25
|
A:W9B204
|
3.8
|
16.4
|
0.7
|
|
C8
|
A:W9B204
|
3.8
|
15.0
|
0.3
|
|
C4
|
A:W9B204
|
3.9
|
14.4
|
0.3
|
|
HG21
|
A:ILE104
|
4.2
|
10.3
|
0.8
|
|
HG21
|
A:ILE104
|
4.2
|
10.4
|
0.2
|
|
O17
|
A:W9B204
|
4.3
|
15.1
|
0.3
|
|
O12
|
A:W9B204
|
4.4
|
28.7
|
0.7
|
|
O18
|
A:W9B204
|
4.4
|
16.1
|
0.3
|
|
O18
|
A:W9B204
|
4.4
|
18.1
|
0.7
|
|
O
|
A:HOH429
|
4.5
|
23.0
|
1.0
|
|
H35
|
A:W9B204
|
4.6
|
17.5
|
0.3
|
|
CD1
|
A:ILE104
|
4.6
|
22.2
|
0.8
|
|
H41
|
A:W9B204
|
4.6
|
21.1
|
0.3
|
|
O12
|
A:W9B204
|
4.6
|
19.0
|
0.3
|
|
CZ
|
A:ARG106
|
4.7
|
21.2
|
1.0
|
|
HG12
|
A:ILE104
|
4.7
|
11.1
|
0.2
|
|
C7
|
A:W9B204
|
4.7
|
12.2
|
0.7
|
|
C7
|
A:W9B204
|
4.8
|
13.9
|
0.3
|
|
HD12
|
A:ILE104
|
4.8
|
18.4
|
0.8
|
|
C5
|
A:W9B204
|
4.8
|
13.9
|
0.7
|
|
HG11
|
A:VAL115
|
4.8
|
12.5
|
1.0
|
|
HE1
|
A:MET40
|
4.8
|
22.1
|
1.0
|
|
HE2
|
A:MET40
|
4.9
|
21.8
|
1.0
|
|
HB2
|
A:SER53
|
4.9
|
17.7
|
1.0
|
|
C5
|
A:W9B204
|
4.9
|
14.1
|
0.3
|
|
HH
|
A:TYR128
|
5.0
|
11.5
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7g1h
Go back to
Fluorine Binding Sites List in 7g1h
Fluorine binding site 6 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid
 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 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F204
b:30.1
occ:0.30
|
F16
|
A:W9B204
|
0.0
|
30.1
|
0.3
|
|
F16
|
A:W9B204
|
0.5
|
25.9
|
0.7
|
|
C3
|
A:W9B204
|
1.4
|
20.1
|
0.3
|
|
C3
|
A:W9B204
|
1.6
|
18.9
|
0.7
|
|
F14
|
A:W9B204
|
2.2
|
33.6
|
0.3
|
|
C1
|
A:W9B204
|
2.2
|
16.4
|
0.7
|
|
F15
|
A:W9B204
|
2.3
|
22.7
|
0.3
|
|
O13
|
A:W9B204
|
2.4
|
21.7
|
0.7
|
|
C1
|
A:W9B204
|
2.5
|
16.4
|
0.3
|
|
F14
|
A:W9B204
|
2.6
|
27.5
|
0.7
|
|
O13
|
A:W9B204
|
2.6
|
16.5
|
0.3
|
|
F15
|
A:W9B204
|
2.6
|
20.7
|
0.7
|
|
C2
|
A:W9B204
|
2.6
|
16.9
|
0.7
|
|
H27
|
A:W9B204
|
2.8
|
20.8
|
0.7
|
|
C2
|
A:W9B204
|
3.0
|
12.5
|
0.3
|
|
O
|
A:HOH474
|
3.0
|
38.3
|
1.0
|
|
O17
|
A:W9B204
|
3.1
|
29.9
|
0.7
|
|
C4
|
A:W9B204
|
3.2
|
16.5
|
0.7
|
|
H25
|
A:W9B204
|
3.2
|
13.2
|
0.3
|
|
H28
|
A:W9B204
|
3.2
|
25.0
|
0.7
|
|
C6
|
A:W9B204
|
3.3
|
13.4
|
0.3
|
|
H27
|
A:W9B204
|
3.3
|
17.7
|
0.3
|
|
HD13
|
A:ILE104
|
3.4
|
18.6
|
0.8
|
|
HH22
|
A:ARG106
|
3.6
|
24.9
|
1.0
|
|
O
|
A:HOH317
|
3.6
|
27.2
|
1.0
|
|
C6
|
A:W9B204
|
3.6
|
15.9
|
0.7
|
|
C8
|
A:W9B204
|
3.7
|
20.6
|
0.7
|
|
O
|
A:HOH425
|
3.7
|
34.2
|
1.0
|
|
O
|
A:HOH472
|
3.7
|
29.6
|
1.0
|
|
C8
|
A:W9B204
|
3.8
|
15.0
|
0.3
|
|
H25
|
A:W9B204
|
3.8
|
16.4
|
0.7
|
|
C4
|
A:W9B204
|
3.8
|
14.4
|
0.3
|
|
HH21
|
A:ARG106
|
3.9
|
24.2
|
1.0
|
|
NH2
|
A:ARG106
|
4.0
|
26.7
|
1.0
|
|
HG21
|
A:ILE104
|
4.0
|
10.3
|
0.8
|
|
O
|
A:HOH429
|
4.1
|
23.0
|
1.0
|
|
O
|
A:HOH437
|
4.1
|
33.9
|
1.0
|
|
H41
|
A:W9B204
|
4.1
|
21.1
|
0.3
|
|
HG21
|
A:ILE104
|
4.1
|
10.4
|
0.2
|
|
CD1
|
A:ILE104
|
4.3
|
22.2
|
0.8
|
|
O12
|
A:W9B204
|
4.3
|
28.7
|
0.7
|
|
C7
|
A:W9B204
|
4.4
|
13.9
|
0.3
|
|
O17
|
A:W9B204
|
4.4
|
15.1
|
0.3
|
|
C5
|
A:W9B204
|
4.4
|
13.9
|
0.7
|
|
HG12
|
A:ILE104
|
4.4
|
11.1
|
0.2
|
|
O18
|
A:W9B204
|
4.5
|
16.1
|
0.3
|
|
HD12
|
A:ILE104
|
4.5
|
18.4
|
0.8
|
|
O12
|
A:W9B204
|
4.5
|
19.0
|
0.3
|
|
O18
|
A:W9B204
|
4.5
|
18.1
|
0.7
|
|
C7
|
A:W9B204
|
4.6
|
12.2
|
0.7
|
|
HD11
|
A:ILE104
|
4.6
|
17.1
|
0.8
|
|
H35
|
A:W9B204
|
4.7
|
17.5
|
0.3
|
|
C5
|
A:W9B204
|
4.8
|
14.1
|
0.3
|
|
H36
|
A:W9B204
|
4.8
|
18.5
|
0.7
|
|
O
|
A:HOH394
|
4.8
|
17.3
|
1.0
|
|
C9
|
A:W9B204
|
4.9
|
11.4
|
0.7
|
|
C22
|
A:W9B204
|
4.9
|
19.9
|
0.3
|
|
HG11
|
A:VAL115
|
4.9
|
12.5
|
1.0
|
|
H39
|
A:W9B204
|
4.9
|
19.1
|
0.3
|
|
C9
|
A:W9B204
|
5.0
|
14.3
|
0.3
|
|
CG2
|
A:ILE104
|
5.0
|
10.6
|
0.8
|
|
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 07:26:52 2024
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