Fluorine in PDB 7fx2: Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-Carboxylic Acid

The structure of Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-Carboxylic Acid, PDB code: 7fx2 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)	36.11 / 1.47
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	31.981, 52.826, 72.229, 90, 90, 90
R / Rfree (%)	16.2 / 23.6

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-Carboxylic Acid (pdb code 7fx2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-Carboxylic Acid, PDB code: 7fx2:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-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 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:36.0 occ:0.50 F28 A:QJQ201 0.0 36.0 0.5 F28 A:QJQ201 0.1 35.8 0.5 C26 A:QJQ201 1.3 29.5 0.5 C26 A:QJQ201 1.3 29.3 0.5 F29 A:QJQ201 2.1 34.5 0.5 F29 A:QJQ201 2.1 34.1 0.5 C27 A:QJQ201 2.2 29.0 0.5 C25 A:QJQ201 2.2 28.5 0.5 C27 A:QJQ201 2.2 28.7 0.5 C25 A:QJQ201 2.3 27.7 0.5 CB A:LYS58 3.1 26.1 1.0 OG A:SER55 3.2 19.3 1.0 N A:LYS58 3.3 16.3 1.0 O A:HOH368 3.3 20.2 1.0 C24 A:QJQ201 3.5 26.1 0.5 CB A:LEU57 3.5 15.0 1.0 C A:LEU57 3.5 18.3 1.0 C24 A:QJQ201 3.5 26.0 0.5 C22 A:QJQ201 3.6 26.2 0.5 C22 A:QJQ201 3.6 26.1 0.5 CA A:LYS58 3.7 18.6 1.0 CA A:LEU57 3.8 16.1 1.0 CE A:MET32 3.8 43.1 1.0 C23 A:QJQ201 4.0 22.1 0.5 C23 A:QJQ201 4.0 22.0 0.5 N A:LEU57 4.1 14.2 1.0 O A:LEU57 4.1 23.2 1.0 O A:LYS58 4.1 17.7 1.0 CG A:LYS58 4.2 34.6 1.0 O A:HOH351 4.3 27.1 1.0 C A:LYS58 4.4 17.1 1.0 CB A:SER55 4.5 18.8 1.0 CB A:ALA36 4.6 18.8 1.0 CG A:LEU57 4.7 18.4 1.0 O A:MET32 4.8 21.0 1.0 CB A:MET32 4.9 26.6 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-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 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:35.8 occ:0.50 F28 A:QJQ201 0.0 35.8 0.5 F28 A:QJQ201 0.1 36.0 0.5 C26 A:QJQ201 1.3 29.5 0.5 C26 A:QJQ201 1.4 29.3 0.5 F29 A:QJQ201 2.1 34.5 0.5 F29 A:QJQ201 2.2 34.1 0.5 C27 A:QJQ201 2.2 29.0 0.5 C25 A:QJQ201 2.3 28.5 0.5 C25 A:QJQ201 2.3 27.7 0.5 C27 A:QJQ201 2.3 28.7 0.5 CB A:LYS58 3.1 26.1 1.0 OG A:SER55 3.2 19.3 1.0 N A:LYS58 3.2 16.3 1.0 O A:HOH368 3.3 20.2 1.0 CB A:LEU57 3.4 15.0 1.0 C A:LEU57 3.5 18.3 1.0 C24 A:QJQ201 3.5 26.1 0.5 C24 A:QJQ201 3.5 26.0 0.5 C22 A:QJQ201 3.6 26.2 0.5 C22 A:QJQ201 3.7 26.1 0.5 CA A:LYS58 3.7 18.6 1.0 CA A:LEU57 3.8 16.1 1.0 CE A:MET32 3.8 43.1 1.0 N A:LEU57 4.0 14.2 1.0 O A:LEU57 4.0 23.2 1.0 C23 A:QJQ201 4.0 22.1 0.5 C23 A:QJQ201 4.1 22.0 0.5 O A:LYS58 4.2 17.7 1.0 O A:HOH351 4.3 27.1 1.0 CG A:LYS58 4.3 34.6 1.0 C A:LYS58 4.5 17.1 1.0 CB A:SER55 4.5 18.8 1.0 CB A:ALA36 4.7 18.8 1.0 CG A:LEU57 4.7 18.4 1.0 O A:MET32 4.8 21.0 1.0 CB A:MET32 4.8 26.6 1.0 CD1 A:LEU57 5.0 25.5 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-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 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:34.1 occ:0.50 F29 A:QJQ201 0.0 34.1 0.5 F29 A:QJQ201 0.0 34.5 0.5 C26 A:QJQ201 1.3 29.5 0.5 C26 A:QJQ201 1.3 29.3 0.5 F28 A:QJQ201 2.1 36.0 0.5 F28 A:QJQ201 2.2 35.8 0.5 C25 A:QJQ201 2.2 27.7 0.5 C25 A:QJQ201 2.2 28.5 0.5 C27 A:QJQ201 2.2 29.0 0.5 C27 A:QJQ201 2.2 28.7 0.5 C24 A:QJQ201 2.6 26.1 0.5 C24 A:QJQ201 2.6 26.0 0.5 O A:MET32 3.0 21.0 1.0 C22 A:QJQ201 3.0 26.2 0.5 C22 A:QJQ201 3.1 26.1 0.5 C23 A:QJQ201 3.1 22.1 0.5 C23 A:QJQ201 3.2 22.0 0.5 C A:MET32 3.2 18.5 1.0 CA A:GLY33 3.4 20.4 1.0 N A:GLY33 3.4 18.4 1.0 CB A:ALA36 3.5 18.8 1.0 O A:HOH351 3.6 27.1 1.0 CB A:MET32 3.7 26.6 1.0 O A:HOH368 3.9 20.2 1.0 CA A:MET32 4.0 19.3 1.0 CE A:MET32 4.2 43.1 1.0 OG A:SER55 4.4 19.3 1.0 C A:GLY33 4.5 16.2 1.0 S12 A:QJQ201 4.5 24.6 0.5 C14 A:QJQ201 4.5 20.1 0.5 S12 A:QJQ201 4.6 23.7 0.5 C14 A:QJQ201 4.6 19.9 0.5 CA A:ALA36 4.7 15.9 1.0 CG A:MET32 4.7 38.7 1.0 O A:GLY33 4.7 18.0 1.0 CB A:LEU57 4.8 15.0 1.0 N A:ALA36 4.9 22.0 1.0 CB A:LYS58 4.9 26.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-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 Binding Site Mutated to That of FABP5 in Complex with 2-[[6,6-Difluoro-3-(4-Methyl-1,3-Thiazol-2-Yl)-5,7- Dihydro-4H-1-Benzothiophen-2-Yl]Carbamoyl]Cyclohexene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:34.5 occ:0.50 F29 A:QJQ201 0.0 34.5 0.5 F29 A:QJQ201 0.0 34.1 0.5 C26 A:QJQ201 1.3 29.5 0.5 C26 A:QJQ201 1.3 29.3 0.5 F28 A:QJQ201 2.1 36.0 0.5 F28 A:QJQ201 2.1 35.8 0.5 C25 A:QJQ201 2.2 27.7 0.5 C25 A:QJQ201 2.2 28.5 0.5 C27 A:QJQ201 2.2 29.0 0.5 C27 A:QJQ201 2.3 28.7 0.5 C24 A:QJQ201 2.6 26.1 0.5 C24 A:QJQ201 2.6 26.0 0.5 O A:MET32 2.9 21.0 1.0 C22 A:QJQ201 3.1 26.2 0.5 C22 A:QJQ201 3.1 26.1 0.5 C A:MET32 3.1 18.5 1.0 C23 A:QJQ201 3.1 22.1 0.5 C23 A:QJQ201 3.2 22.0 0.5 N A:GLY33 3.4 18.4 1.0 CA A:GLY33 3.4 20.4 1.0 CB A:ALA36 3.6 18.8 1.0 O A:HOH351 3.6 27.1 1.0 CB A:MET32 3.7 26.6 1.0 O A:HOH368 3.9 20.2 1.0 CA A:MET32 4.0 19.3 1.0 CE A:MET32 4.2 43.1 1.0 OG A:SER55 4.4 19.3 1.0 C A:GLY33 4.5 16.2 1.0 S12 A:QJQ201 4.5 24.6 0.5 C14 A:QJQ201 4.6 20.1 0.5 S12 A:QJQ201 4.6 23.7 0.5 C14 A:QJQ201 4.6 19.9 0.5 CG A:MET32 4.7 38.7 1.0 CA A:ALA36 4.7 15.9 1.0 O A:GLY33 4.8 18.0 1.0 CB A:LEU57 4.8 15.0 1.0 CB A:LYS58 4.9 26.1 1.0 N A:ALA36 4.9 22.0 1.0

U.Obst, C.Magnone, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human FABP4 Binding Site Mutated to That of FABP5 Complex To Be Published.