Fluorine in PDB 7fwj: Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid
Protein crystallography data
The structure of Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid, PDB code: 7fwj
was solved by
A.Ehler,
J.Benz,
U.Obst,
H.Richter,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
43.23 /
1.08
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
32.476,
53.22,
74.239,
90,
90,
90
|
|
R / Rfree (%)
|
14.9 /
17.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid
(pdb code 7fwj). 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 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid, PDB code: 7fwj:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7fwj
Go back to
Fluorine Binding Sites List in 7fwj
Fluorine binding site 1 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic 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 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F203
b:18.5
occ:1.00
|
F09
|
A:MQF203
|
0.0
|
18.5
|
1.0
|
|
C08
|
A:MQF203
|
1.3
|
12.9
|
1.0
|
|
F10
|
A:MQF203
|
2.1
|
15.5
|
1.0
|
|
F11
|
A:MQF203
|
2.1
|
15.2
|
1.0
|
|
C04
|
A:MQF203
|
2.4
|
11.0
|
1.0
|
|
HG21
|
A:ILE104
|
2.7
|
12.2
|
1.0
|
|
HD13
|
A:ILE104
|
2.9
|
18.9
|
1.0
|
|
O19
|
A:MQF203
|
3.0
|
17.8
|
1.0
|
|
N03
|
A:MQF203
|
3.2
|
11.1
|
1.0
|
|
C05
|
A:MQF203
|
3.2
|
11.6
|
1.0
|
|
HG12
|
A:ILE104
|
3.4
|
12.7
|
1.0
|
|
C17
|
A:MQF203
|
3.5
|
13.3
|
1.0
|
|
HH21
|
A:ARG106
|
3.5
|
19.4
|
1.0
|
|
O
|
A:HOH386
|
3.5
|
27.6
|
1.0
|
|
HG11
|
A:VAL115
|
3.5
|
12.4
|
1.0
|
|
CG2
|
A:ILE104
|
3.6
|
12.9
|
1.0
|
|
O
|
A:HOH417
|
3.6
|
30.8
|
1.0
|
|
CD1
|
A:ILE104
|
3.7
|
21.8
|
1.0
|
|
HH22
|
A:ARG106
|
3.8
|
19.8
|
1.0
|
|
NH2
|
A:ARG106
|
3.8
|
21.2
|
1.0
|
|
HG23
|
A:ILE104
|
3.9
|
12.4
|
1.0
|
|
HD11
|
A:ILE104
|
3.9
|
17.4
|
1.0
|
|
CG1
|
A:ILE104
|
4.0
|
12.0
|
1.0
|
|
HG
|
A:CYS117
|
4.1
|
17.2
|
0.7
|
|
HG12
|
A:VAL115
|
4.1
|
12.2
|
1.0
|
|
CG1
|
A:VAL115
|
4.2
|
12.7
|
1.0
|
|
HG22
|
A:ILE104
|
4.2
|
11.9
|
1.0
|
|
SG
|
A:CYS117
|
4.2
|
18.4
|
0.7
|
|
HB3
|
A:CYS117
|
4.3
|
15.2
|
0.3
|
|
C02
|
A:MQF203
|
4.3
|
10.1
|
1.0
|
|
O
|
A:HOH402
|
4.4
|
21.9
|
1.0
|
|
O
|
A:HOH308
|
4.4
|
22.8
|
1.0
|
|
HG13
|
A:VAL115
|
4.4
|
12.4
|
1.0
|
|
C06
|
A:MQF203
|
4.4
|
10.5
|
1.0
|
|
CB
|
A:ILE104
|
4.5
|
10.1
|
1.0
|
|
HD12
|
A:ILE104
|
4.5
|
18.5
|
1.0
|
|
O18
|
A:MQF203
|
4.6
|
13.2
|
1.0
|
|
H28
|
A:MQF203
|
4.7
|
11.9
|
1.0
|
|
CZ
|
A:ARG106
|
4.7
|
16.0
|
1.0
|
|
HE1
|
A:PHE16
|
4.8
|
10.7
|
1.0
|
|
HE
|
A:ARG106
|
4.8
|
16.7
|
1.0
|
|
HG13
|
A:ILE104
|
4.8
|
12.2
|
1.0
|
|
HB
|
A:ILE104
|
4.9
|
10.3
|
1.0
|
|
C01
|
A:MQF203
|
4.9
|
10.6
|
1.0
|
|
SG
|
A:CYS117
|
5.0
|
17.4
|
0.3
|
|
CB
|
A:CYS117
|
5.0
|
15.3
|
0.3
|
|
Fluorine binding site 2 out
of 6 in 7fwj
Go back to
Fluorine Binding Sites List in 7fwj
Fluorine binding site 2 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic 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 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F203
b:15.5
occ:1.00
|
F10
|
A:MQF203
|
0.0
|
15.5
|
1.0
|
|
C08
|
A:MQF203
|
1.3
|
12.9
|
1.0
|
|
F09
|
A:MQF203
|
2.1
|
18.5
|
1.0
|
|
F11
|
A:MQF203
|
2.1
|
15.2
|
1.0
|
|
C04
|
A:MQF203
|
2.3
|
11.0
|
1.0
|
|
N03
|
A:MQF203
|
2.6
|
11.1
|
1.0
|
|
HG
|
A:CYS117
|
2.8
|
17.2
|
0.7
|
|
HE1
|
A:PHE16
|
3.1
|
10.7
|
1.0
|
|
HE2
|
A:TYR19
|
3.1
|
9.0
|
1.0
|
|
SG
|
A:CYS117
|
3.4
|
18.4
|
0.7
|
|
HG12
|
A:ILE104
|
3.5
|
12.7
|
1.0
|
|
C05
|
A:MQF203
|
3.6
|
11.6
|
1.0
|
|
SG
|
A:CYS117
|
3.7
|
17.4
|
0.3
|
|
CE2
|
A:TYR19
|
3.7
|
9.2
|
1.0
|
|
H28
|
A:MQF203
|
3.7
|
11.9
|
1.0
|
|
HD13
|
A:ILE104
|
3.8
|
18.9
|
1.0
|
|
HB3
|
A:CYS117
|
3.8
|
15.2
|
0.3
|
|
HD11
|
A:ILE104
|
3.9
|
17.4
|
1.0
|
|
C02
|
A:MQF203
|
3.9
|
10.1
|
1.0
|
|
CE1
|
A:PHE16
|
4.0
|
11.1
|
1.0
|
|
F16
|
A:MQF203
|
4.0
|
16.0
|
1.0
|
|
O
|
A:HOH349
|
4.0
|
12.3
|
1.0
|
|
HB2
|
A:CYS117
|
4.1
|
14.7
|
0.3
|
|
HG21
|
A:ILE104
|
4.1
|
12.2
|
1.0
|
|
CB
|
A:CYS117
|
4.1
|
15.3
|
0.3
|
|
CD1
|
A:ILE104
|
4.1
|
21.8
|
1.0
|
|
OH
|
A:TYR19
|
4.2
|
10.7
|
1.0
|
|
HH
|
A:TYR19
|
4.2
|
10.2
|
1.0
|
|
CG1
|
A:ILE104
|
4.3
|
12.0
|
1.0
|
|
CZ
|
A:TYR19
|
4.3
|
8.7
|
1.0
|
|
C17
|
A:MQF203
|
4.3
|
13.3
|
1.0
|
|
HB3
|
A:CYS117
|
4.3
|
13.5
|
0.7
|
|
HZ
|
A:PHE16
|
4.4
|
10.7
|
1.0
|
|
C12
|
A:MQF203
|
4.5
|
11.1
|
1.0
|
|
O19
|
A:MQF203
|
4.5
|
17.8
|
1.0
|
|
O
|
A:HOH402
|
4.5
|
21.9
|
1.0
|
|
CD2
|
A:TYR19
|
4.5
|
8.9
|
1.0
|
|
HD2
|
A:TYR19
|
4.5
|
8.8
|
1.0
|
|
CB
|
A:CYS117
|
4.6
|
12.4
|
0.7
|
|
HG
|
A:CYS117
|
4.6
|
16.4
|
0.3
|
|
CZ
|
A:PHE16
|
4.6
|
11.6
|
1.0
|
|
C06
|
A:MQF203
|
4.7
|
10.5
|
1.0
|
|
O07
|
A:MQF203
|
4.7
|
11.5
|
1.0
|
|
C13
|
A:MQF203
|
4.7
|
13.3
|
1.0
|
|
HD3
|
A:ARG126
|
4.8
|
10.7
|
0.5
|
|
HG23
|
A:ILE104
|
4.8
|
12.4
|
1.0
|
|
C01
|
A:MQF203
|
4.8
|
10.6
|
1.0
|
|
HG13
|
A:ILE104
|
4.8
|
12.2
|
1.0
|
|
CG2
|
A:ILE104
|
4.8
|
12.9
|
1.0
|
|
HD1
|
A:PHE16
|
4.9
|
9.1
|
1.0
|
|
O
|
A:HOH386
|
4.9
|
27.6
|
1.0
|
|
HG11
|
A:VAL115
|
4.9
|
12.4
|
1.0
|
|
HG12
|
A:VAL115
|
4.9
|
12.2
|
1.0
|
|
CD1
|
A:PHE16
|
4.9
|
9.6
|
1.0
|
|
HG3
|
A:ARG126
|
5.0
|
8.7
|
0.5
|
|
Fluorine binding site 3 out
of 6 in 7fwj
Go back to
Fluorine Binding Sites List in 7fwj
Fluorine binding site 3 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic 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 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F203
b:15.2
occ:1.00
|
F11
|
A:MQF203
|
0.0
|
15.2
|
1.0
|
|
C08
|
A:MQF203
|
1.3
|
12.9
|
1.0
|
|
F09
|
A:MQF203
|
2.1
|
18.5
|
1.0
|
|
F10
|
A:MQF203
|
2.1
|
15.5
|
1.0
|
|
C04
|
A:MQF203
|
2.3
|
11.0
|
1.0
|
|
HG
|
A:CYS117
|
2.7
|
17.2
|
0.7
|
|
C17
|
A:MQF203
|
2.8
|
13.3
|
1.0
|
|
C05
|
A:MQF203
|
2.9
|
11.6
|
1.0
|
|
O19
|
A:MQF203
|
2.9
|
17.8
|
1.0
|
|
HG3
|
A:ARG126
|
3.1
|
8.7
|
0.5
|
|
HD3
|
A:ARG126
|
3.1
|
10.7
|
0.5
|
|
HG11
|
A:VAL115
|
3.2
|
12.4
|
1.0
|
|
SG
|
A:CYS117
|
3.2
|
18.4
|
0.7
|
|
HG12
|
A:VAL115
|
3.4
|
12.2
|
1.0
|
|
HE1
|
A:PHE16
|
3.4
|
10.7
|
1.0
|
|
N03
|
A:MQF203
|
3.5
|
11.1
|
1.0
|
|
O18
|
A:MQF203
|
3.6
|
13.2
|
1.0
|
|
CG1
|
A:VAL115
|
3.7
|
12.7
|
1.0
|
|
SG
|
A:CYS117
|
3.8
|
17.4
|
0.3
|
|
HE
|
A:ARG126
|
3.8
|
11.8
|
0.5
|
|
HB3
|
A:CYS117
|
4.0
|
15.2
|
0.3
|
|
CD
|
A:ARG126
|
4.0
|
10.7
|
0.5
|
|
HG21
|
A:ILE104
|
4.0
|
12.2
|
1.0
|
|
HE
|
A:ARG126
|
4.0
|
10.7
|
0.5
|
|
NE
|
A:ARG126
|
4.0
|
15.2
|
0.5
|
|
CE1
|
A:PHE16
|
4.0
|
11.1
|
1.0
|
|
CG
|
A:ARG126
|
4.1
|
8.7
|
0.5
|
|
C06
|
A:MQF203
|
4.2
|
10.5
|
1.0
|
|
HG13
|
A:VAL115
|
4.4
|
12.4
|
1.0
|
|
HG2
|
A:ARG126
|
4.4
|
8.9
|
0.5
|
|
HG12
|
A:ILE104
|
4.4
|
12.7
|
1.0
|
|
HD2
|
A:ARG126
|
4.4
|
10.9
|
0.5
|
|
HG23
|
A:ILE104
|
4.4
|
12.4
|
1.0
|
|
HB2
|
A:ARG126
|
4.5
|
10.4
|
0.5
|
|
HB2
|
A:ARG126
|
4.5
|
9.3
|
0.5
|
|
CB
|
A:CYS117
|
4.5
|
15.3
|
0.3
|
|
HB
|
A:VAL115
|
4.5
|
11.3
|
1.0
|
|
C02
|
A:MQF203
|
4.6
|
10.1
|
1.0
|
|
NE
|
A:ARG126
|
4.6
|
10.8
|
0.5
|
|
HZ
|
A:PHE16
|
4.7
|
10.7
|
1.0
|
|
HD1
|
A:PHE16
|
4.7
|
9.1
|
1.0
|
|
CG2
|
A:ILE104
|
4.7
|
12.9
|
1.0
|
|
CZ
|
A:PHE16
|
4.7
|
11.6
|
1.0
|
|
CD1
|
A:PHE16
|
4.7
|
9.6
|
1.0
|
|
CB
|
A:VAL115
|
4.8
|
11.0
|
1.0
|
|
HD13
|
A:ILE104
|
4.8
|
18.9
|
1.0
|
|
H26
|
A:MQF203
|
4.8
|
11.4
|
1.0
|
|
CB
|
A:ARG126
|
4.8
|
9.1
|
0.5
|
|
CD
|
A:ARG126
|
4.8
|
9.4
|
0.5
|
|
CB
|
A:CYS117
|
4.9
|
12.4
|
0.7
|
|
HE2
|
A:TYR19
|
4.9
|
9.0
|
1.0
|
|
HB2
|
A:CYS117
|
4.9
|
14.7
|
0.3
|
|
C01
|
A:MQF203
|
4.9
|
10.6
|
1.0
|
|
HD3
|
A:ARG126
|
5.0
|
9.2
|
0.5
|
|
HG
|
A:CYS117
|
5.0
|
16.4
|
0.3
|
|
HH11
|
A:ARG126
|
5.0
|
8.9
|
0.5
|
|
Fluorine binding site 4 out
of 6 in 7fwj
Go back to
Fluorine Binding Sites List in 7fwj
Fluorine binding site 4 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic 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 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F203
b:15.5
occ:1.00
|
F14
|
A:MQF203
|
0.0
|
15.5
|
1.0
|
|
C13
|
A:MQF203
|
1.3
|
13.3
|
1.0
|
|
F15
|
A:MQF203
|
2.1
|
16.7
|
1.0
|
|
F16
|
A:MQF203
|
2.1
|
16.0
|
1.0
|
|
C12
|
A:MQF203
|
2.4
|
11.1
|
1.0
|
|
H27
|
A:MQF203
|
2.6
|
11.9
|
1.0
|
|
HH21
|
A:ARG78
|
2.6
|
10.4
|
1.0
|
|
H28
|
A:MQF203
|
2.6
|
11.9
|
1.0
|
|
NH2
|
A:ARG78
|
3.1
|
10.3
|
1.0
|
|
HH22
|
A:ARG78
|
3.2
|
10.3
|
1.0
|
|
OD1
|
A:ASP76
|
3.2
|
11.3
|
1.0
|
|
HG11
|
A:VAL23
|
3.3
|
12.9
|
1.0
|
|
HG2
|
A:MET20
|
3.4
|
8.8
|
1.0
|
|
CG
|
A:ASP76
|
3.6
|
11.9
|
1.0
|
|
O07
|
A:MQF203
|
3.6
|
11.5
|
1.0
|
|
HG21
|
A:VAL25
|
3.6
|
10.0
|
1.0
|
|
HE2
|
A:TYR19
|
3.7
|
9.0
|
1.0
|
|
O
|
A:HOH349
|
3.8
|
12.3
|
1.0
|
|
HG21
|
A:VAL23
|
3.9
|
12.7
|
1.0
|
|
OD2
|
A:ASP76
|
3.9
|
12.7
|
1.0
|
|
HB3
|
A:ASP76
|
4.0
|
11.7
|
1.0
|
|
HE
|
A:ARG78
|
4.0
|
11.4
|
1.0
|
|
HG23
|
A:VAL25
|
4.1
|
9.8
|
1.0
|
|
CG1
|
A:VAL23
|
4.1
|
13.5
|
1.0
|
|
CZ
|
A:ARG78
|
4.2
|
10.9
|
1.0
|
|
CG2
|
A:VAL25
|
4.2
|
10.0
|
1.0
|
|
HG12
|
A:VAL23
|
4.3
|
13.3
|
1.0
|
|
HG22
|
A:VAL25
|
4.3
|
9.9
|
1.0
|
|
HA
|
A:MET20
|
4.4
|
8.5
|
1.0
|
|
N03
|
A:MQF203
|
4.4
|
11.1
|
1.0
|
|
CG
|
A:MET20
|
4.4
|
8.9
|
1.0
|
|
CB
|
A:ASP76
|
4.4
|
11.6
|
1.0
|
|
CE2
|
A:TYR19
|
4.4
|
9.2
|
1.0
|
|
HB
|
A:VAL23
|
4.5
|
12.3
|
1.0
|
|
C02
|
A:MQF203
|
4.5
|
10.1
|
1.0
|
|
NE
|
A:ARG78
|
4.6
|
11.3
|
1.0
|
|
H
|
A:ASP76
|
4.6
|
11.4
|
1.0
|
|
CB
|
A:VAL23
|
4.7
|
12.2
|
1.0
|
|
CG2
|
A:VAL23
|
4.7
|
12.8
|
1.0
|
|
HZ
|
A:PHE16
|
4.8
|
10.7
|
1.0
|
|
HG1
|
A:THR74
|
4.8
|
10.7
|
1.0
|
|
HG13
|
A:VAL23
|
4.8
|
13.1
|
1.0
|
|
HB
|
A:THR74
|
4.8
|
10.9
|
1.0
|
|
HG3
|
A:MET20
|
4.8
|
8.9
|
1.0
|
|
HD2
|
A:TYR19
|
4.8
|
8.8
|
1.0
|
|
O
|
A:HOH402
|
4.9
|
21.9
|
1.0
|
|
HB2
|
A:ASP76
|
5.0
|
12.0
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7fwj
Go back to
Fluorine Binding Sites List in 7fwj
Fluorine binding site 5 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic 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 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F203
b:16.7
occ:1.00
|
F15
|
A:MQF203
|
0.0
|
16.7
|
1.0
|
|
C13
|
A:MQF203
|
1.3
|
13.3
|
1.0
|
|
F14
|
A:MQF203
|
2.1
|
15.5
|
1.0
|
|
F16
|
A:MQF203
|
2.2
|
16.0
|
1.0
|
|
C12
|
A:MQF203
|
2.4
|
11.1
|
1.0
|
|
H27
|
A:MQF203
|
2.6
|
11.9
|
1.0
|
|
O07
|
A:MQF203
|
2.9
|
11.5
|
1.0
|
|
HB3
|
A:ASP76
|
2.9
|
11.7
|
1.0
|
|
HG2
|
A:MET20
|
3.1
|
8.8
|
1.0
|
|
H28
|
A:MQF203
|
3.2
|
11.9
|
1.0
|
|
HG21
|
A:VAL25
|
3.2
|
10.0
|
1.0
|
|
OD1
|
A:ASP76
|
3.4
|
11.3
|
1.0
|
|
CG
|
A:ASP76
|
3.7
|
11.9
|
1.0
|
|
CB
|
A:ASP76
|
3.7
|
11.6
|
1.0
|
|
SD
|
A:MET20
|
3.7
|
9.7
|
1.0
|
|
CG
|
A:MET20
|
3.9
|
8.9
|
1.0
|
|
C02
|
A:MQF203
|
3.9
|
10.1
|
1.0
|
|
HZ
|
A:PHE16
|
4.0
|
10.7
|
1.0
|
|
H
|
A:ASP76
|
4.0
|
11.4
|
1.0
|
|
HH21
|
A:ARG78
|
4.1
|
10.4
|
1.0
|
|
HB3
|
A:ALA75
|
4.1
|
14.3
|
1.0
|
|
CG2
|
A:VAL25
|
4.1
|
10.0
|
1.0
|
|
H40
|
A:MQF203
|
4.3
|
12.3
|
1.0
|
|
HB2
|
A:ASP76
|
4.3
|
12.0
|
1.0
|
|
HG11
|
A:VAL25
|
4.4
|
9.8
|
1.0
|
|
HG23
|
A:VAL25
|
4.4
|
9.8
|
1.0
|
|
HG22
|
A:VAL25
|
4.4
|
9.9
|
1.0
|
|
N
|
A:ASP76
|
4.4
|
11.3
|
1.0
|
|
OD2
|
A:ASP76
|
4.4
|
12.7
|
1.0
|
|
HG3
|
A:MET20
|
4.4
|
8.9
|
1.0
|
|
N03
|
A:MQF203
|
4.4
|
11.1
|
1.0
|
|
H30
|
A:MQF203
|
4.5
|
11.1
|
1.0
|
|
HB1
|
A:ALA33
|
4.5
|
9.8
|
1.0
|
|
CZ
|
A:PHE16
|
4.6
|
11.6
|
1.0
|
|
CA
|
A:ASP76
|
4.7
|
13.2
|
1.0
|
|
HB3
|
A:MET20
|
4.8
|
8.6
|
1.0
|
|
NH2
|
A:ARG78
|
4.8
|
10.3
|
1.0
|
|
C01
|
A:MQF203
|
4.9
|
10.6
|
1.0
|
|
HB3
|
A:ALA33
|
4.9
|
10.0
|
1.0
|
|
CB
|
A:MET20
|
4.9
|
8.5
|
1.0
|
|
HA
|
A:MET20
|
5.0
|
8.5
|
1.0
|
|
HH22
|
A:ARG78
|
5.0
|
10.3
|
1.0
|
|
HA
|
A:ASP76
|
5.0
|
13.0
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7fwj
Go back to
Fluorine Binding Sites List in 7fwj
Fluorine binding site 6 out
of 6 in the Crystal Structure of Human FABP4 in Complex with 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic 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 5-Cyclohexyl-6-(2,2, 2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F203
b:16.0
occ:1.00
|
F16
|
A:MQF203
|
0.0
|
16.0
|
1.0
|
|
C13
|
A:MQF203
|
1.3
|
13.3
|
1.0
|
|
F14
|
A:MQF203
|
2.1
|
15.5
|
1.0
|
|
F15
|
A:MQF203
|
2.2
|
16.7
|
1.0
|
|
C12
|
A:MQF203
|
2.4
|
11.1
|
1.0
|
|
H28
|
A:MQF203
|
2.6
|
11.9
|
1.0
|
|
HZ
|
A:PHE16
|
2.7
|
10.7
|
1.0
|
|
HG2
|
A:MET20
|
2.8
|
8.8
|
1.0
|
|
O07
|
A:MQF203
|
2.9
|
11.5
|
1.0
|
|
HE1
|
A:PHE16
|
3.1
|
10.7
|
1.0
|
|
N03
|
A:MQF203
|
3.1
|
11.1
|
1.0
|
|
H27
|
A:MQF203
|
3.2
|
11.9
|
1.0
|
|
CZ
|
A:PHE16
|
3.2
|
11.6
|
1.0
|
|
C02
|
A:MQF203
|
3.2
|
10.1
|
1.0
|
|
HE2
|
A:TYR19
|
3.3
|
9.0
|
1.0
|
|
CE1
|
A:PHE16
|
3.4
|
11.1
|
1.0
|
|
CG
|
A:MET20
|
3.5
|
8.9
|
1.0
|
|
HG3
|
A:MET20
|
3.6
|
8.9
|
1.0
|
|
HD2
|
A:TYR19
|
3.8
|
8.8
|
1.0
|
|
F10
|
A:MQF203
|
4.0
|
15.5
|
1.0
|
|
SD
|
A:MET20
|
4.0
|
9.7
|
1.0
|
|
CE2
|
A:TYR19
|
4.0
|
9.2
|
1.0
|
|
C04
|
A:MQF203
|
4.2
|
11.0
|
1.0
|
|
CE2
|
A:PHE16
|
4.2
|
10.2
|
1.0
|
|
C01
|
A:MQF203
|
4.3
|
10.6
|
1.0
|
|
CD2
|
A:TYR19
|
4.3
|
8.9
|
1.0
|
|
H40
|
A:MQF203
|
4.4
|
12.3
|
1.0
|
|
HA
|
A:MET20
|
4.5
|
8.5
|
1.0
|
|
HE2
|
A:PHE16
|
4.5
|
9.7
|
1.0
|
|
CD1
|
A:PHE16
|
4.6
|
9.6
|
1.0
|
|
HG21
|
A:VAL25
|
4.6
|
10.0
|
1.0
|
|
HH21
|
A:ARG78
|
4.6
|
10.4
|
1.0
|
|
O
|
A:HOH349
|
4.7
|
12.3
|
1.0
|
|
C08
|
A:MQF203
|
4.7
|
12.9
|
1.0
|
|
CB
|
A:MET20
|
4.8
|
8.5
|
1.0
|
|
HH22
|
A:ARG78
|
4.9
|
10.3
|
1.0
|
|
OD1
|
A:ASP76
|
4.9
|
11.3
|
1.0
|
|
H30
|
A:MQF203
|
4.9
|
11.1
|
1.0
|
|
HG21
|
A:VAL23
|
4.9
|
12.7
|
1.0
|
|
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 07:16:54 2024
|
