Fluorine in PDB 7fx5: Crystal Structure of Human FABP4 in Complex with 5-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-Carboxylic Acid

The structure of Crystal Structure of Human FABP4 in Complex with 5-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-Carboxylic Acid, PDB code: 7fx5 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)	43.59 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.519, 53.745, 74.52, 90, 90, 90
R / Rfree (%)	15.4 / 18.4

The structure of Crystal Structure of Human FABP4 in Complex with 5-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-Carboxylic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with 5-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-Carboxylic Acid (pdb code 7fx5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human FABP4 in Complex with 5-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-Carboxylic Acid, PDB code: 7fx5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human FABP4 in Complex with 5-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-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-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:30.6 occ:1.00 F07 A:Q4X204 0.0 30.6 1.0 C02 A:Q4X204 1.4 28.8 1.0 F08 A:Q4X204 2.0 38.6 1.0 C01 A:Q4X204 2.2 25.4 1.0 H1 A:Q4X204 2.3 24.2 1.0 C03 A:Q4X204 2.3 26.2 1.0 H23 A:Q4X204 2.4 24.3 1.0 HA A:ALA33 2.4 14.8 1.0 HB2 A:ALA36 2.7 15.4 1.0 H17 A:Q4X204 2.7 23.8 1.0 C06 A:Q4X204 2.8 26.9 1.0 H2 A:Q4X204 3.0 25.4 1.0 HG12 A:VAL32 3.0 19.3 1.0 H24 A:Q4X204 3.1 25.0 1.0 C04 A:Q4X204 3.1 23.5 1.0 C05 A:Q4X204 3.2 23.5 1.0 CA A:ALA33 3.4 15.5 1.0 HB3 A:PHE57 3.5 25.8 0.5 CB A:ALA36 3.5 15.7 1.0 O A:VAL32 3.5 13.7 1.0 HG A:SER55 3.6 17.6 0.5 HB3 A:ALA36 3.7 15.9 1.0 H18 A:Q4X204 3.7 26.3 1.0 O A:THR56 3.7 35.0 0.5 HB1 A:ALA36 3.7 15.2 1.0 N A:ALA33 3.8 12.7 1.0 C A:VAL32 3.8 12.2 1.0 CG1 A:VAL32 3.9 19.5 1.0 OG A:SER55 3.9 17.6 0.5 HG13 A:VAL32 3.9 17.1 1.0 HD2 A:PHE57 4.0 38.1 0.5 HB2 A:ALA33 4.0 18.6 1.0 CB A:ALA33 4.1 18.2 1.0 HB1 A:ALA33 4.2 17.5 1.0 HB2 A:LYS58 4.2 30.7 0.5 C A:ALA33 4.3 15.4 1.0 O A:ALA33 4.4 16.2 1.0 H A:ALA33 4.4 13.1 1.0 H A:ALA36 4.4 14.3 1.0 HG11 A:VAL32 4.4 19.1 1.0 CB A:PHE57 4.4 26.9 0.5 H A:LYS58 4.5 27.0 0.5 S09 A:Q4X204 4.5 20.6 1.0 C11 A:Q4X204 4.6 20.4 1.0 C A:PHE57 4.6 27.7 0.5 N A:LYS58 4.6 31.0 0.5 CA A:ALA36 4.7 14.9 1.0 CD2 A:PHE57 4.8 40.2 0.5 O A:HOH361 4.8 13.0 1.0 CB A:VAL32 4.8 15.9 1.0 HB A:VAL32 4.9 15.7 1.0 HA A:ALA36 4.9 14.6 1.0 O A:PHE57 4.9 37.2 0.5 N A:ALA36 4.9 14.2 1.0 HB2 A:SER55 4.9 16.8 0.5 C A:THR56 4.9 21.3 0.5 HB2 A:PHE57 4.9 25.0 0.5 CB A:SER55 5.0 16.9 0.5 CA A:VAL32 5.0 11.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human FABP4 in Complex with 5-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-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-[[3-(3-Cyclopropyl- 1,2,4-Oxadiazol-5-Yl)-6,6-Difluoro-5,7-Dihydro-4H-1-Benzothiophen-2- Yl]Carbamoyl]-3,6-Dihydro-2H-Pyran-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:38.6 occ:1.00 F08 A:Q4X204 0.0 38.6 1.0 C02 A:Q4X204 1.4 28.8 1.0 F07 A:Q4X204 2.0 30.6 1.0 C01 A:Q4X204 2.3 25.4 1.0 C03 A:Q4X204 2.4 26.2 1.0 H1 A:Q4X204 2.4 24.2 1.0 H A:LYS58 2.5 27.0 0.5 HG A:SER55 2.5 17.6 0.5 O A:THR56 2.5 35.0 0.5 H2 A:Q4X204 2.5 25.4 1.0 H24 A:Q4X204 2.6 25.0 1.0 HB3 A:PHE57 2.6 25.8 0.5 N A:LYS58 2.6 31.0 0.5 H23 A:Q4X204 2.7 24.3 1.0 C A:PHE57 2.8 27.7 0.5 OG A:SER55 2.9 17.6 0.5 HB2 A:LYS58 2.9 30.7 0.5 O A:PHE57 3.3 37.2 0.5 CB A:PHE57 3.4 26.9 0.5 CA A:PHE57 3.4 28.4 0.5 C A:THR56 3.5 21.3 0.5 C06 A:Q4X204 3.5 26.9 1.0 CB A:LYS58 3.7 28.3 0.5 CA A:LYS58 3.7 22.1 0.5 HD2 A:PHE57 3.7 38.1 0.5 C04 A:Q4X204 3.8 23.5 1.0 HB2 A:ALA36 3.8 15.4 1.0 N A:PHE57 3.8 25.4 0.5 H17 A:Q4X204 3.9 23.8 1.0 HG12 A:VAL32 3.9 19.3 1.0 HG2 A:LYS58 4.0 44.2 0.5 HB2 A:PHE57 4.1 25.0 0.5 C05 A:Q4X204 4.1 23.5 1.0 CB A:SER55 4.2 16.9 0.5 H18 A:Q4X204 4.2 26.3 1.0 O A:LYS58 4.2 19.1 0.5 CG A:PHE57 4.2 28.1 0.5 CD2 A:PHE57 4.3 40.2 0.5 HA A:PHE57 4.3 26.1 0.5 HB1 A:ALA36 4.3 15.2 1.0 HB2 A:SER55 4.4 16.8 0.5 CG A:LYS58 4.4 43.0 0.5 HB3 A:LYS58 4.4 28.2 0.5 HA A:ALA33 4.4 14.8 1.0 C A:LYS58 4.4 18.2 0.5 HA A:LYS58 4.4 24.1 0.5 CB A:ALA36 4.5 15.7 1.0 HG1 A:THR56 4.6 16.3 0.5 C A:SER55 4.7 13.1 0.5 CG1 A:VAL32 4.7 19.5 1.0 HG13 A:VAL32 4.7 17.1 1.0 HB3 A:SER55 4.7 18.3 0.5 H A:PHE57 4.7 25.0 0.5 N A:THR56 4.7 15.6 0.5 O A:SER55 4.7 16.0 0.5 CA A:THR56 4.8 17.2 0.5 O A:HOH326 4.8 26.3 1.0 HG11 A:VAL32 4.8 19.1 1.0 HB3 A:ALA36 4.9 15.9 1.0 HG3 A:LYS58 5.0 44.7 0.5 CA A:SER55 5.0 13.9 0.5

U.Obst, C.Magnone, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human FABP4 Complex To Be Published.