Fluorine in PDB 7fzh: Crystal Structure of Human FABP4 in Complex with 4-[[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-5-Carboxylic Acid

The structure of Crystal Structure of Human FABP4 in Complex with 4-[[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-5-Carboxylic Acid, PDB code: 7fzh 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)	37.24 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.535, 53.731, 74.476, 90, 90, 90
R / Rfree (%)	13.8 / 16.7

The structure of Crystal Structure of Human FABP4 in Complex with 4-[[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-5-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 4-[[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-5-Carboxylic Acid (pdb code 7fzh). 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 4-[[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-5-Carboxylic Acid, PDB code: 7fzh:
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 4-[[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-5-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 4-[[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-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:30.0 occ:1.00 F07 A:WFX204 0.0 30.0 1.0 C02 A:WFX204 1.4 23.2 1.0 F08 A:WFX204 2.2 24.0 1.0 C03 A:WFX204 2.3 19.7 1.0 HB3 A:PHE57 2.3 25.8 0.5 C01 A:WFX204 2.3 23.0 1.0 H35 A:WFX204 2.4 19.9 1.0 HG A:SER55 2.4 18.9 0.5 O A:THR56 2.5 29.4 0.5 H32 A:WFX204 2.5 22.1 1.0 H33 A:WFX204 2.6 23.3 1.0 H A:LYS58 2.6 35.7 0.5 H34 A:WFX204 2.6 19.7 1.0 OG A:SER55 2.6 20.9 0.5 HB3 A:PHE57 3.0 38.5 0.5 OG A:SER55 3.0 27.6 0.5 HB3 A:LYS58 3.1 38.4 0.5 HB3 A:LYS58 3.1 40.0 0.5 O A:PHE57 3.1 33.6 0.5 O A:THR56 3.1 49.5 0.5 C A:PHE57 3.1 44.6 0.5 N A:LYS58 3.1 38.1 0.5 HD2 A:PHE57 3.2 29.6 0.5 CB A:PHE57 3.3 29.5 0.5 HG A:SER55 3.3 26.4 0.5 N A:LYS58 3.4 32.7 0.5 HB2 A:LYS58 3.4 41.4 0.5 CB A:LYS58 3.6 40.7 0.5 C06 A:WFX204 3.6 22.5 1.0 C A:THR56 3.6 26.5 0.5 HB2 A:LYS58 3.7 42.0 0.5 CB A:LYS58 3.7 43.1 0.5 H A:LYS58 3.7 32.6 0.5 C04 A:WFX204 3.7 19.6 1.0 HB2 A:PHE57 3.7 28.6 0.5 O A:LYS58 3.8 24.8 0.5 CB A:PHE57 3.8 38.2 0.5 CA A:LYS58 3.8 28.8 0.5 CA A:LYS58 3.8 28.9 0.5 CA A:PHE57 3.8 40.0 0.5 C A:THR56 3.9 29.8 0.5 C A:PHE57 3.9 41.5 0.5 HB2 A:ALA36 3.9 15.2 1.0 CD2 A:PHE57 3.9 31.3 0.5 O A:LYS58 3.9 25.1 0.5 H36 A:WFX204 4.0 20.9 1.0 CA A:PHE57 4.0 35.8 0.5 CB A:SER55 4.0 21.1 0.5 CG A:PHE57 4.1 24.7 0.5 C05 A:WFX204 4.1 19.4 1.0 HG12 A:VAL32 4.2 17.3 1.0 C A:LYS58 4.3 22.2 0.5 N A:PHE57 4.3 35.2 0.5 H37 A:WFX204 4.3 22.3 1.0 CB A:SER55 4.3 26.4 0.5 N A:PHE57 4.3 27.1 0.5 HB2 A:SER55 4.3 25.1 0.5 HB2 A:SER55 4.3 20.7 0.5 C A:LYS58 4.3 23.9 0.5 HB1 A:ALA36 4.4 15.2 1.0 O A:HOH339 4.4 31.3 1.0 HB3 A:SER55 4.5 21.3 0.5 HB2 A:PHE57 4.5 36.4 0.5 C A:SER55 4.5 16.4 0.5 O A:HOH345 4.5 28.1 1.0 CB A:ALA36 4.6 15.7 1.0 CG A:PHE57 4.6 45.6 0.5 N A:THR56 4.6 21.3 0.5 HA A:ALA33 4.7 14.4 1.0 HG13 A:VAL32 4.7 16.5 1.0 O A:SER55 4.7 21.8 0.5 HD1 A:PHE57 4.7 32.4 0.5 HA A:LYS58 4.7 28.9 0.5 HA A:PHE57 4.7 38.3 0.5 HA A:LYS58 4.8 30.7 0.5 CA A:SER55 4.8 16.3 0.5 O A:HOH329 4.8 12.8 0.5 CG1 A:VAL32 4.8 17.4 1.0 C A:SER55 4.8 21.2 0.5 HB3 A:SER55 4.9 24.4 0.5 CA A:THR56 4.9 24.5 0.5 HA A:PHE57 4.9 35.5 0.5 H A:THR56 4.9 21.7 0.5 CD1 A:PHE57 5.0 39.8 0.5 N A:THR56 5.0 28.8 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of Human FABP4 in Complex with 4-[[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-5-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 4-[[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-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:24.0 occ:1.00 F08 A:WFX204 0.0 24.0 1.0 C02 A:WFX204 1.4 23.2 1.0 F07 A:WFX204 2.2 30.0 1.0 C01 A:WFX204 2.2 23.0 1.0 C03 A:WFX204 2.3 19.7 1.0 H32 A:WFX204 2.3 22.1 1.0 H34 A:WFX204 2.4 19.7 1.0 HA A:ALA33 2.5 14.4 1.0 H36 A:WFX204 2.6 20.9 1.0 HB2 A:ALA36 2.7 15.2 1.0 C06 A:WFX204 2.8 22.5 1.0 C04 A:WFX204 3.1 19.6 1.0 H33 A:WFX204 3.1 23.3 1.0 H35 A:WFX204 3.1 19.9 1.0 HG12 A:VAL32 3.2 17.3 1.0 C05 A:WFX204 3.2 19.4 1.0 CA A:ALA33 3.4 14.7 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 13.5 1.0 HG13 A:VAL32 3.6 16.5 1.0 H37 A:WFX204 3.7 22.3 1.0 HG A:SER55 3.7 18.9 0.5 HB3 A:ALA36 3.7 15.9 1.0 N A:ALA33 3.8 12.7 1.0 HB1 A:ALA36 3.8 15.2 1.0 C A:VAL32 3.8 12.0 1.0 CG1 A:VAL32 3.8 17.4 1.0 HD2 A:PHE57 3.9 29.6 0.5 O A:THR56 3.9 29.4 0.5 OG A:SER55 3.9 20.9 0.5 HB3 A:PHE57 3.9 38.5 0.5 HB2 A:ALA33 4.0 17.5 1.0 CB A:ALA33 4.2 17.5 1.0 HB1 A:ALA33 4.2 16.8 1.0 O A:THR56 4.3 49.5 0.5 OG A:SER55 4.3 27.6 0.5 H A:ALA33 4.3 12.9 1.0 C A:ALA33 4.4 14.6 1.0 CB A:PHE57 4.4 29.5 0.5 O A:ALA33 4.4 14.5 1.0 H A:ALA36 4.5 14.1 1.0 S09 A:WFX204 4.5 17.4 1.0 HG11 A:VAL32 4.5 18.1 1.0 HB2 A:PHE57 4.5 28.6 0.5 C11 A:WFX204 4.6 17.5 1.0 CD2 A:PHE57 4.6 31.3 0.5 HD1 A:PHE57 4.7 32.4 0.5 HB3 A:LYS58 4.7 38.4 0.5 H A:LYS58 4.7 35.7 0.5 HG A:SER55 4.7 26.4 0.5 O A:PHE57 4.7 33.6 0.5 CA A:ALA36 4.7 14.7 1.0 HB3 A:LYS58 4.8 40.0 0.5 CB A:VAL32 4.8 16.2 1.0 HB A:VAL32 4.8 16.2 1.0 CB A:PHE57 4.9 38.2 0.5 HA A:ALA36 4.9 14.4 1.0 O A:HOH368 4.9 14.2 1.0 CG A:PHE57 4.9 24.7 0.5 HB2 A:SER55 5.0 20.7 0.5 CA A:VAL32 5.0 12.6 1.0 N A:ALA36 5.0 13.8 1.0 CB A:SER55 5.0 21.1 0.5

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