Chlorine in PDB 7fxt: Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide
Protein crystallography data
The structure of Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide, PDB code: 7fxt
was solved by
A.Ehler,
J.Benz,
U.Obst,
Y.Kumagai,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
43.73 /
1.07
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
32.441,
53.778,
75.094,
90,
90,
90
|
|
R / Rfree (%)
|
15.2 /
18.6
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide
(pdb code 7fxt). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide, PDB code: 7fxt:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 7fxt
Go back to
Chlorine Binding Sites List in 7fxt
Chlorine binding site 1 out
of 4 in the Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:30.5
occ:0.50
|
CL19
|
A:TZJ201
|
0.0
|
30.5
|
0.5
|
|
CL19
|
A:TZJ201
|
0.5
|
27.3
|
0.5
|
|
C16
|
A:TZJ201
|
1.7
|
20.0
|
0.5
|
|
C16
|
A:TZJ201
|
1.7
|
16.6
|
0.5
|
|
S18
|
A:TZJ201
|
2.7
|
20.4
|
0.5
|
|
C12
|
A:TZJ201
|
2.8
|
18.0
|
0.5
|
|
C12
|
A:TZJ201
|
2.8
|
15.4
|
0.5
|
|
HG
|
A:CYS117
|
3.0
|
14.8
|
0.8
|
|
S18
|
A:TZJ201
|
3.0
|
20.5
|
0.5
|
|
HD13
|
A:ILE104
|
3.1
|
14.2
|
1.0
|
|
SG
|
A:CYS117
|
3.2
|
15.7
|
0.8
|
|
O14
|
A:TZJ201
|
3.3
|
23.2
|
0.5
|
|
O14
|
A:TZJ201
|
3.3
|
23.6
|
0.5
|
|
O
|
A:HOH349
|
3.4
|
21.0
|
1.0
|
|
HG21
|
A:ILE104
|
3.4
|
9.9
|
1.0
|
|
S10
|
A:TZJ201
|
3.4
|
17.5
|
0.5
|
|
S10
|
A:TZJ201
|
3.4
|
17.0
|
0.5
|
|
HG
|
A:CYS117
|
3.4
|
11.5
|
0.2
|
|
O13
|
A:TZJ201
|
3.6
|
16.7
|
0.5
|
|
O13
|
A:TZJ201
|
3.6
|
18.6
|
0.5
|
|
HG11
|
A:VAL115
|
3.6
|
11.3
|
1.0
|
|
O
|
A:HOH433
|
3.8
|
12.2
|
0.2
|
|
HG12
|
A:VAL115
|
3.8
|
11.2
|
1.0
|
|
C17
|
A:TZJ201
|
3.8
|
22.5
|
0.5
|
|
HB3
|
A:CYS117
|
3.9
|
9.5
|
0.2
|
|
HE1
|
A:PHE16
|
4.0
|
12.4
|
1.0
|
|
C15
|
A:TZJ201
|
4.0
|
16.9
|
0.5
|
|
CD1
|
A:ILE104
|
4.0
|
16.2
|
1.0
|
|
HG12
|
A:ILE104
|
4.1
|
10.3
|
1.0
|
|
CG1
|
A:VAL115
|
4.2
|
12.1
|
1.0
|
|
HD3
|
A:ARG126
|
4.2
|
12.2
|
0.5
|
|
C17
|
A:TZJ201
|
4.2
|
13.3
|
0.5
|
|
C15
|
A:TZJ201
|
4.2
|
7.2
|
0.5
|
|
O
|
A:HOH381
|
4.2
|
31.1
|
1.0
|
|
CG2
|
A:ILE104
|
4.2
|
9.8
|
1.0
|
|
HG23
|
A:ILE104
|
4.2
|
9.2
|
1.0
|
|
SG
|
A:CYS117
|
4.2
|
12.1
|
0.2
|
|
HE
|
A:ARG126
|
4.3
|
12.4
|
0.5
|
|
HE
|
A:ARG126
|
4.3
|
12.9
|
0.5
|
|
HD11
|
A:ILE104
|
4.5
|
14.5
|
1.0
|
|
CG1
|
A:ILE104
|
4.5
|
10.1
|
1.0
|
|
HG3
|
A:ARG126
|
4.6
|
14.7
|
0.5
|
|
HD12
|
A:ILE104
|
4.6
|
13.1
|
1.0
|
|
CB
|
A:CYS117
|
4.6
|
10.4
|
0.2
|
|
HH21
|
A:ARG106
|
4.6
|
11.7
|
0.7
|
|
HG13
|
A:VAL115
|
4.6
|
11.6
|
1.0
|
|
CE1
|
A:PHE16
|
4.7
|
12.5
|
1.0
|
|
HB3
|
A:CYS117
|
4.7
|
9.6
|
0.8
|
|
CB
|
A:CYS117
|
4.7
|
10.4
|
0.8
|
|
NE
|
A:ARG126
|
4.8
|
14.0
|
0.5
|
|
HZ
|
A:PHE16
|
4.8
|
11.8
|
1.0
|
|
HG22
|
A:ILE104
|
4.9
|
9.2
|
1.0
|
|
N5
|
A:TZJ201
|
4.9
|
16.6
|
0.5
|
|
N5
|
A:TZJ201
|
4.9
|
17.6
|
0.5
|
|
HB2
|
A:CYS117
|
4.9
|
9.9
|
0.2
|
|
CD
|
A:ARG126
|
4.9
|
12.0
|
0.5
|
|
H25
|
A:TZJ201
|
4.9
|
18.6
|
0.5
|
|
O
|
A:HOH430
|
5.0
|
14.8
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 7fxt
Go back to
Chlorine Binding Sites List in 7fxt
Chlorine binding site 2 out
of 4 in the Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:27.3
occ:0.50
|
CL19
|
A:TZJ201
|
0.0
|
27.3
|
0.5
|
|
CL19
|
A:TZJ201
|
0.5
|
30.5
|
0.5
|
|
C16
|
A:TZJ201
|
1.6
|
20.0
|
0.5
|
|
C16
|
A:TZJ201
|
1.8
|
16.6
|
0.5
|
|
HG
|
A:CYS117
|
2.7
|
14.8
|
0.8
|
|
S18
|
A:TZJ201
|
2.7
|
20.4
|
0.5
|
|
C12
|
A:TZJ201
|
2.8
|
18.0
|
0.5
|
|
C12
|
A:TZJ201
|
2.8
|
15.4
|
0.5
|
|
SG
|
A:CYS117
|
3.1
|
15.7
|
0.8
|
|
S18
|
A:TZJ201
|
3.1
|
20.5
|
0.5
|
|
HG
|
A:CYS117
|
3.2
|
11.5
|
0.2
|
|
O
|
A:HOH349
|
3.2
|
21.0
|
1.0
|
|
O13
|
A:TZJ201
|
3.4
|
16.7
|
0.5
|
|
O13
|
A:TZJ201
|
3.4
|
18.6
|
0.5
|
|
S10
|
A:TZJ201
|
3.4
|
17.0
|
0.5
|
|
S10
|
A:TZJ201
|
3.4
|
17.5
|
0.5
|
|
O14
|
A:TZJ201
|
3.4
|
23.2
|
0.5
|
|
O14
|
A:TZJ201
|
3.5
|
23.6
|
0.5
|
|
HD13
|
A:ILE104
|
3.5
|
14.2
|
1.0
|
|
HE1
|
A:PHE16
|
3.6
|
12.4
|
1.0
|
|
HG11
|
A:VAL115
|
3.7
|
11.3
|
1.0
|
|
HD3
|
A:ARG126
|
3.7
|
12.2
|
0.5
|
|
HG21
|
A:ILE104
|
3.8
|
9.9
|
1.0
|
|
HG12
|
A:VAL115
|
3.8
|
11.2
|
1.0
|
|
C17
|
A:TZJ201
|
3.8
|
22.5
|
0.5
|
|
HE
|
A:ARG126
|
3.8
|
12.4
|
0.5
|
|
HE
|
A:ARG126
|
3.9
|
12.9
|
0.5
|
|
HB3
|
A:CYS117
|
3.9
|
9.5
|
0.2
|
|
SG
|
A:CYS117
|
4.0
|
12.1
|
0.2
|
|
C15
|
A:TZJ201
|
4.0
|
16.9
|
0.5
|
|
HG3
|
A:ARG126
|
4.2
|
14.7
|
0.5
|
|
O
|
A:HOH433
|
4.2
|
12.2
|
0.2
|
|
C17
|
A:TZJ201
|
4.2
|
13.3
|
0.5
|
|
CG1
|
A:VAL115
|
4.2
|
12.1
|
1.0
|
|
C15
|
A:TZJ201
|
4.2
|
7.2
|
0.5
|
|
CE1
|
A:PHE16
|
4.2
|
12.5
|
1.0
|
|
HG12
|
A:ILE104
|
4.3
|
10.3
|
1.0
|
|
NE
|
A:ARG126
|
4.4
|
14.0
|
0.5
|
|
CD
|
A:ARG126
|
4.4
|
12.0
|
0.5
|
|
CD1
|
A:ILE104
|
4.4
|
16.2
|
1.0
|
|
O
|
A:HOH381
|
4.5
|
31.1
|
1.0
|
|
HG23
|
A:ILE104
|
4.5
|
9.2
|
1.0
|
|
HZ
|
A:PHE16
|
4.5
|
11.8
|
1.0
|
|
CB
|
A:CYS117
|
4.5
|
10.4
|
0.2
|
|
CG2
|
A:ILE104
|
4.6
|
9.8
|
1.0
|
|
NE
|
A:ARG126
|
4.6
|
11.8
|
0.5
|
|
CB
|
A:CYS117
|
4.6
|
10.4
|
0.8
|
|
HB3
|
A:CYS117
|
4.6
|
9.6
|
0.8
|
|
HD3
|
A:ARG126
|
4.6
|
13.5
|
0.5
|
|
HD2
|
A:ARG126
|
4.7
|
12.3
|
0.5
|
|
CZ
|
A:PHE16
|
4.8
|
13.2
|
1.0
|
|
HG13
|
A:VAL115
|
4.8
|
11.6
|
1.0
|
|
HD11
|
A:ILE104
|
4.8
|
14.5
|
1.0
|
|
H22
|
A:TZJ201
|
4.9
|
14.1
|
0.5
|
|
CG1
|
A:ILE104
|
4.9
|
10.1
|
1.0
|
|
N5
|
A:TZJ201
|
4.9
|
16.6
|
0.5
|
|
H22
|
A:TZJ201
|
4.9
|
13.7
|
0.5
|
|
N5
|
A:TZJ201
|
4.9
|
17.6
|
0.5
|
|
HB2
|
A:CYS117
|
4.9
|
9.9
|
0.2
|
|
H25
|
A:TZJ201
|
4.9
|
18.6
|
0.5
|
|
CD
|
A:ARG126
|
5.0
|
14.0
|
0.5
|
|
Chlorine binding site 3 out
of 4 in 7fxt
Go back to
Chlorine Binding Sites List in 7fxt
Chlorine binding site 3 out
of 4 in the Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:14.9
occ:0.50
|
CL20
|
A:TZJ201
|
0.0
|
14.9
|
0.5
|
|
CL20
|
A:TZJ201
|
1.4
|
24.1
|
0.5
|
|
C17
|
A:TZJ201
|
1.7
|
13.3
|
0.5
|
|
C17
|
A:TZJ201
|
2.0
|
22.5
|
0.5
|
|
O
|
A:HOH439
|
2.3
|
12.2
|
0.5
|
|
H25
|
A:TZJ201
|
2.5
|
18.6
|
0.5
|
|
C15
|
A:TZJ201
|
2.5
|
16.9
|
0.5
|
|
C15
|
A:TZJ201
|
2.7
|
7.2
|
0.5
|
|
S18
|
A:TZJ201
|
2.9
|
20.5
|
0.5
|
|
H25
|
A:TZJ201
|
3.0
|
9.0
|
0.5
|
|
OD1
|
A:ASP76
|
3.0
|
12.5
|
1.0
|
|
HH21
|
A:ARG78
|
3.0
|
10.0
|
1.0
|
|
HB3
|
A:ALA75
|
3.4
|
17.9
|
1.0
|
|
S18
|
A:TZJ201
|
3.4
|
20.4
|
0.5
|
|
HH22
|
A:ARG78
|
3.5
|
9.9
|
1.0
|
|
HB
|
A:THR74
|
3.6
|
11.4
|
1.0
|
|
NH2
|
A:ARG78
|
3.6
|
9.8
|
1.0
|
|
H
|
A:ASP76
|
3.6
|
14.5
|
1.0
|
|
H
|
A:ALA75
|
3.7
|
16.0
|
1.0
|
|
O
|
A:HOH430
|
3.8
|
14.8
|
1.0
|
|
C12
|
A:TZJ201
|
4.0
|
18.0
|
0.5
|
|
CG
|
A:ASP76
|
4.0
|
12.7
|
1.0
|
|
O
|
A:HOH397
|
4.0
|
15.4
|
1.0
|
|
C12
|
A:TZJ201
|
4.0
|
15.4
|
0.5
|
|
O
|
A:HOH350
|
4.0
|
10.6
|
1.0
|
|
C16
|
A:TZJ201
|
4.1
|
16.6
|
0.5
|
|
HB3
|
A:ASP76
|
4.1
|
14.9
|
1.0
|
|
HZ
|
A:PHE16
|
4.2
|
11.8
|
1.0
|
|
C16
|
A:TZJ201
|
4.2
|
20.0
|
0.5
|
|
HG1
|
A:THR74
|
4.3
|
12.2
|
1.0
|
|
CB
|
A:ALA75
|
4.3
|
18.1
|
1.0
|
|
N
|
A:ALA75
|
4.3
|
15.6
|
1.0
|
|
N
|
A:ASP76
|
4.3
|
15.5
|
1.0
|
|
HE2
|
A:TYR19
|
4.5
|
8.7
|
1.0
|
|
CB
|
A:THR74
|
4.5
|
11.1
|
1.0
|
|
HB2
|
A:ALA75
|
4.5
|
17.4
|
1.0
|
|
CB
|
A:ASP76
|
4.6
|
14.9
|
1.0
|
|
CA
|
A:ALA75
|
4.7
|
16.8
|
1.0
|
|
OD2
|
A:ASP76
|
4.8
|
12.6
|
1.0
|
|
OG1
|
A:THR74
|
4.8
|
12.1
|
1.0
|
|
HG2
|
A:MET20
|
4.8
|
9.3
|
1.0
|
|
CZ
|
A:ARG78
|
4.9
|
9.9
|
1.0
|
|
HB1
|
A:ALA75
|
4.9
|
16.7
|
1.0
|
|
CZ
|
A:PHE16
|
5.0
|
13.2
|
1.0
|
|
HG21
|
A:THR74
|
5.0
|
10.8
|
1.0
|
|
HE
|
A:ARG78
|
5.0
|
10.7
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 7fxt
Go back to
Chlorine Binding Sites List in 7fxt
Chlorine binding site 4 out
of 4 in the Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of Human FABP4 in Complex with N-(2,1,3- Benzothiadiazol-4-Yl)-2,5-Dichlorothiophene-3-Sulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:24.1
occ:0.50
|
CL20
|
A:TZJ201
|
0.0
|
24.1
|
0.5
|
|
CL20
|
A:TZJ201
|
1.4
|
14.9
|
0.5
|
|
C17
|
A:TZJ201
|
1.6
|
22.5
|
0.5
|
|
C17
|
A:TZJ201
|
1.8
|
13.3
|
0.5
|
|
S18
|
A:TZJ201
|
2.1
|
20.5
|
0.5
|
|
S18
|
A:TZJ201
|
2.5
|
20.4
|
0.5
|
|
O
|
A:HOH439
|
2.6
|
12.2
|
0.5
|
|
C15
|
A:TZJ201
|
2.9
|
16.9
|
0.5
|
|
HE2
|
A:TYR19
|
3.1
|
8.7
|
1.0
|
|
HH21
|
A:ARG78
|
3.1
|
10.0
|
1.0
|
|
HH22
|
A:ARG78
|
3.2
|
9.9
|
1.0
|
|
O
|
A:HOH350
|
3.2
|
10.6
|
1.0
|
|
C15
|
A:TZJ201
|
3.3
|
7.2
|
0.5
|
|
H25
|
A:TZJ201
|
3.3
|
18.6
|
0.5
|
|
NH2
|
A:ARG78
|
3.5
|
9.8
|
1.0
|
|
C16
|
A:TZJ201
|
3.7
|
16.6
|
0.5
|
|
C16
|
A:TZJ201
|
3.7
|
20.0
|
0.5
|
|
HZ
|
A:PHE16
|
3.8
|
11.8
|
1.0
|
|
OD1
|
A:ASP76
|
3.8
|
12.5
|
1.0
|
|
H25
|
A:TZJ201
|
3.9
|
9.0
|
0.5
|
|
O
|
A:HOH430
|
3.9
|
14.8
|
1.0
|
|
C12
|
A:TZJ201
|
4.0
|
18.0
|
0.5
|
|
CE2
|
A:TYR19
|
4.0
|
8.7
|
1.0
|
|
C12
|
A:TZJ201
|
4.0
|
15.4
|
0.5
|
|
HE1
|
A:PHE16
|
4.2
|
12.4
|
1.0
|
|
HG2
|
A:MET20
|
4.2
|
9.3
|
1.0
|
|
HB
|
A:THR74
|
4.5
|
11.4
|
1.0
|
|
CZ
|
A:PHE16
|
4.5
|
13.2
|
1.0
|
|
HG11
|
A:VAL23
|
4.6
|
12.6
|
1.0
|
|
OH
|
A:TYR19
|
4.6
|
8.6
|
1.0
|
|
CG
|
A:ASP76
|
4.6
|
12.7
|
1.0
|
|
CE1
|
A:PHE16
|
4.7
|
12.5
|
1.0
|
|
HD2
|
A:TYR19
|
4.7
|
7.9
|
1.0
|
|
HB3
|
A:ALA75
|
4.7
|
17.9
|
1.0
|
|
CZ
|
A:ARG78
|
4.7
|
9.9
|
1.0
|
|
HG21
|
A:VAL23
|
4.8
|
11.5
|
1.0
|
|
CZ
|
A:TYR19
|
4.9
|
7.4
|
1.0
|
|
CD2
|
A:TYR19
|
4.9
|
8.1
|
1.0
|
|
H
|
A:ASP76
|
4.9
|
14.5
|
1.0
|
|
O
|
A:HOH397
|
4.9
|
15.4
|
1.0
|
|
HB3
|
A:ASP76
|
4.9
|
14.9
|
1.0
|
|
HG
|
A:CYS117
|
5.0
|
11.5
|
0.2
|
|
HG21
|
A:VAL25
|
5.0
|
9.8
|
1.0
|
|
Reference:
U.Obst,
C.Magnone,
B.Kuhn,
M.G.Rudolph.
Crystal Structure of A Human FABP4 Complex To Be Published.
Page generated: Mon Jul 29 21:05:36 2024
|
