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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: Sun Jul 13 00:53:15 2025

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