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Fluorine in PDB 7g1i: Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-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-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid, PDB code: 7g1i was solved by A.Ehler, J.Benz, U.Obst, P.Waldmeier, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.72 / 1.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 32.463, 53.688, 75.416, 90, 90, 90
R / Rfree (%) 21 / 25.9

Other elements in 7g1i:

The structure of Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid (pdb code 7g1i). 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-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid, PDB code: 7g1i:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7g1i

Go back to Fluorine Binding Sites List in 7g1i
Fluorine binding site 1 out of 6 in the Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-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-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:37.0
occ:1.00
 F9 A:WOB201 0.0 37.0 1.0
C8 A:WOB201 1.4 38.6 1.0
F10 A:WOB201 2.2 39.3 1.0
F14 A:WOB201 2.2 39.3 1.0
C4 A:WOB201 2.3 36.9 1.0
N3 A:WOB201 3.1 30.2 1.0
C5 A:WOB201 3.2 33.8 1.0
CD1 A:ILE104 3.2 17.9 1.0
O13 A:WOB201 3.3 36.7 1.0
CG1 A:ILE104 3.7 15.3 1.0
C11 A:WOB201 3.7 37.5 1.0
O A:HOH374 3.7 21.1 1.0
CG2 A:ILE104 3.8 15.1 1.0
NH2 A:ARG106 4.1 19.6 1.0
SG A:CYS117 4.1 26.8 0.8
CB A:ILE104 4.3 14.8 1.0
C2 A:WOB201 4.3 28.4 1.0
C6 A:WOB201 4.4 32.3 1.0
O A:HOH356 4.5 19.7 1.0
CG1 A:VAL115 4.7 14.6 1.0
C1 A:WOB201 4.8 31.2 1.0
O A:HOH348 4.9 32.5 1.0
O12 A:WOB201 4.9 34.9 1.0
CZ A:ARG106 5.0 20.3 1.0
CB A:CYS117 5.0 16.8 0.2

Fluorine binding site 2 out of 6 in 7g1i

Go back to Fluorine Binding Sites List in 7g1i
Fluorine binding site 2 out of 6 in the Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-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-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:39.3
occ:1.00
 F10 A:WOB201 0.0 39.3 1.0
C8 A:WOB201 1.4 38.6 1.0
F14 A:WOB201 2.2 39.3 1.0
F9 A:WOB201 2.2 37.0 1.0
C4 A:WOB201 2.4 36.9 1.0
SG A:CYS117 2.5 26.8 0.8
O13 A:WOB201 2.9 36.7 1.0
C5 A:WOB201 2.9 33.8 1.0
C11 A:WOB201 3.0 37.5 1.0
CG1 A:VAL115 3.5 14.6 1.0
N3 A:WOB201 3.5 30.2 1.0
SG A:CYS117 3.7 15.4 0.2
O12 A:WOB201 4.0 34.9 1.0
CB A:CYS117 4.0 16.8 0.2
CB A:CYS117 4.1 21.6 0.8
CG2 A:ILE104 4.2 15.1 1.0
C6 A:WOB201 4.2 32.3 1.0
CG A:ARG126 4.5 23.4 1.0
CG1 A:ILE104 4.6 15.3 1.0
CE1 A:PHE16 4.7 18.6 1.0
C2 A:WOB201 4.7 28.4 1.0
CB A:VAL115 4.8 15.9 1.0
CD1 A:ILE104 4.8 17.9 1.0
NE A:ARG126 4.8 26.9 1.0
C1 A:WOB201 5.0 31.2 1.0

Fluorine binding site 3 out of 6 in 7g1i

Go back to Fluorine Binding Sites List in 7g1i
Fluorine binding site 3 out of 6 in the Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-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-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:39.3
occ:1.00
 F14 A:WOB201 0.0 39.3 1.0
C8 A:WOB201 1.4 38.6 1.0
F10 A:WOB201 2.2 39.3 1.0
F9 A:WOB201 2.2 37.0 1.0
C4 A:WOB201 2.3 36.9 1.0
N3 A:WOB201 2.7 30.2 1.0
SG A:CYS117 3.1 26.8 0.8
SG A:CYS117 3.6 15.4 0.2
CE2 A:TYR19 3.6 13.2 1.0
C5 A:WOB201 3.6 33.8 1.0
O A:HOH356 3.7 19.7 1.0
OH A:TYR19 3.7 15.6 1.0
CB A:CYS117 3.7 16.8 0.2
CB A:CYS117 3.9 21.6 0.8
CZ A:TYR19 4.0 13.3 1.0
C2 A:WOB201 4.0 28.4 1.0
CD1 A:ILE104 4.0 17.9 1.0
CG1 A:ILE104 4.0 15.3 1.0
F18 A:WOB201 4.1 26.0 1.0
CE1 A:PHE16 4.3 18.6 1.0
O A:HOH374 4.4 21.1 1.0
C11 A:WOB201 4.5 37.5 1.0
CD2 A:TYR19 4.5 14.3 1.0
C16 A:WOB201 4.5 24.1 1.0
O13 A:WOB201 4.6 36.7 1.0
C6 A:WOB201 4.7 32.3 1.0
O7 A:WOB201 4.8 24.4 1.0
C17 A:WOB201 4.8 24.5 1.0
C1 A:WOB201 4.8 31.2 1.0
CG2 A:ILE104 4.9 15.1 1.0
CZ A:PHE16 5.0 17.8 1.0

Fluorine binding site 4 out of 6 in 7g1i

Go back to Fluorine Binding Sites List in 7g1i
Fluorine binding site 4 out of 6 in the Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-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-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:26.0
occ:1.00
 F18 A:WOB201 0.0 26.0 1.0
C17 A:WOB201 1.3 24.5 1.0
F19 A:WOB201 2.2 22.2 1.0
F20 A:WOB201 2.2 24.4 1.0
C16 A:WOB201 2.4 24.1 1.0
O7 A:WOB201 2.8 24.4 1.0
CZ A:PHE16 3.1 17.8 1.0
N3 A:WOB201 3.2 30.2 1.0
C2 A:WOB201 3.2 28.4 1.0
CE1 A:PHE16 3.4 18.6 1.0
CG A:MET20 3.5 14.9 1.0
CE2 A:TYR19 3.6 13.2 1.0
CD2 A:TYR19 4.0 14.3 1.0
SD A:MET20 4.1 18.2 1.0
F14 A:WOB201 4.1 39.3 1.0
CE2 A:PHE16 4.2 19.0 1.0
C4 A:WOB201 4.3 36.9 1.0
C1 A:WOB201 4.3 31.2 1.0
CD1 A:PHE16 4.5 18.5 1.0
O A:HOH356 4.5 19.7 1.0
CB A:MET20 4.8 14.6 1.0
CZ A:TYR19 4.8 13.3 1.0
C25 A:WOB201 4.8 40.5 1.0
C8 A:WOB201 4.8 38.6 1.0
OD1 A:ASP76 4.9 18.2 1.0
CA A:MET20 5.0 14.6 1.0

Fluorine binding site 5 out of 6 in 7g1i

Go back to Fluorine Binding Sites List in 7g1i
Fluorine binding site 5 out of 6 in the Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-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-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:22.2
occ:1.00
 F19 A:WOB201 0.0 22.2 1.0
C17 A:WOB201 1.3 24.5 1.0
F20 A:WOB201 2.1 24.4 1.0
F18 A:WOB201 2.2 26.0 1.0
C16 A:WOB201 2.3 24.1 1.0
NH2 A:ARG78 3.2 19.9 1.0
OD1 A:ASP76 3.3 18.2 1.0
O7 A:WOB201 3.5 24.4 1.0
CG A:ASP76 3.6 19.1 1.0
O A:HOH356 3.8 19.7 1.0
OD2 A:ASP76 3.8 20.6 1.0
CG2 A:VAL25 3.9 16.8 1.0
CG1 A:VAL23 4.0 17.5 1.0
CZ A:ARG78 4.1 19.9 1.0
CE2 A:TYR19 4.2 13.2 1.0
CG A:MET20 4.4 14.9 1.0
CB A:ASP76 4.4 19.2 1.0
N3 A:WOB201 4.4 30.2 1.0
C2 A:WOB201 4.4 28.4 1.0
CB A:VAL23 4.4 18.8 1.0
NE A:ARG78 4.5 20.0 1.0
CG2 A:VAL23 4.6 19.1 1.0
CD2 A:TYR19 4.8 14.3 1.0
CZ A:TYR19 5.0 13.3 1.0
OH A:TYR19 5.0 15.6 1.0

Fluorine binding site 6 out of 6 in 7g1i

Go back to Fluorine Binding Sites List in 7g1i
Fluorine binding site 6 out of 6 in the Crystal Structure of Human FABP4 in Complex with 5-(4-Chlorophenyl)-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-(4-Chlorophenyl)-6- (2,2,2-Trifluoroethoxy)-2-(Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:24.4
occ:1.00
 F20 A:WOB201 0.0 24.4 1.0
C17 A:WOB201 1.3 24.5 1.0
F19 A:WOB201 2.1 22.2 1.0
F18 A:WOB201 2.2 26.0 1.0
C16 A:WOB201 2.3 24.1 1.0
O7 A:WOB201 2.7 24.4 1.0
OD1 A:ASP76 3.6 18.2 1.0
CG A:ASP76 3.6 19.1 1.0
CB A:ASP76 3.7 19.2 1.0
SD A:MET20 3.7 18.2 1.0
CG A:MET20 3.8 14.9 1.0
C2 A:WOB201 3.8 28.4 1.0
CG2 A:VAL25 3.9 16.8 1.0
OD2 A:ASP76 4.4 20.6 1.0
CZ A:PHE16 4.4 17.8 1.0
N3 A:WOB201 4.4 30.2 1.0
C25 A:WOB201 4.4 40.5 1.0
N A:ASP76 4.5 20.8 1.0
CA A:ASP76 4.7 19.3 1.0
C1 A:WOB201 4.8 31.2 1.0
NH2 A:ARG78 4.8 19.9 1.0
CB A:MET20 4.9 14.6 1.0
CG1 A:VAL25 5.0 15.9 1.0
CE2 A:PHE16 5.0 19.0 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 07:26:51 2024

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