Fluorine in PDB 7g18: Crystal Structure of Human FABP4 in Complex with 4-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic Acid

The structure of Crystal Structure of Human FABP4 in Complex with 4-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic Acid, PDB code: 7g18 was solved by A.Ehler, J.Benz, U.Obst, M.Nettekoven, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.69 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.567, 53.698, 75.398, 90, 90, 90
R / Rfree (%)	13.9 / 17

The structure of Crystal Structure of Human FABP4 in Complex with 4-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with 4-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic Acid (pdb code 7g18). 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-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic Acid, PDB code: 7g18:
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-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic 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-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:20.1 occ:0.50 F15 A:WMW204 0.0 20.1 0.5 H29 A:WMW204 0.5 17.5 0.5 C13 A:WMW204 0.9 18.7 0.5 C5 A:WMW204 1.3 16.5 0.5 C9 A:WMW204 1.7 14.8 0.5 C20 A:WMW204 2.2 21.5 0.5 C7 A:WMW204 2.3 17.9 0.5 CL19 A:WMW204 2.4 19.7 0.5 C9 A:WMW204 2.4 15.0 0.5 H26 A:WMW204 2.5 16.8 0.5 H31 A:WMW204 2.6 19.6 0.5 HB3 A:ALA75 2.9 15.4 1.0 HE2 A:PHE57 2.9 18.3 1.0 C5 A:WMW204 3.0 21.6 0.5 CL19 A:WMW204 3.0 22.2 0.5 HB3 A:ASP76 3.2 15.4 1.0 C14 A:WMW204 3.3 19.9 0.5 HB1 A:ALA33 3.3 10.4 1.0 C7 A:WMW204 3.6 23.4 0.5 C14 A:WMW204 3.6 16.2 0.5 C13 A:WMW204 3.7 14.7 0.5 H A:ASP76 3.7 13.5 1.0 CE2 A:PHE57 3.8 20.1 1.0 CB A:ALA75 3.8 16.1 1.0 HB2 A:ALA33 3.8 10.8 1.0 HZ A:PHE16 3.9 14.3 1.0 CL16 A:WMW204 3.9 19.2 0.5 CL16 A:WMW204 3.9 19.1 0.5 HB1 A:ALA75 3.9 15.3 1.0 CB A:ALA33 3.9 11.2 1.0 N A:ASP76 4.0 14.1 1.0 F15 A:WMW204 4.1 26.4 0.5 CB A:ASP76 4.1 15.0 1.0 OD1 A:ASP76 4.2 13.7 1.0 C20 A:WMW204 4.2 17.8 0.5 C6 A:WMW204 4.2 16.5 0.5 HB3 A:ALA33 4.3 10.8 1.0 C6 A:WMW204 4.3 16.7 0.5 HD2 A:PHE57 4.4 16.5 1.0 HB2 A:ALA75 4.4 15.5 1.0 C A:ALA75 4.5 14.3 1.0 O22 A:WMW204 4.5 25.3 0.5 CG A:ASP76 4.5 13.6 1.0 H29 A:WMW204 4.5 15.6 0.5 H25 A:WMW204 4.5 15.8 0.5 H26 A:WMW204 4.5 19.3 0.5 CD2 A:PHE57 4.6 17.7 1.0 HZ A:PHE57 4.6 19.1 1.0 CA A:ASP76 4.6 15.2 1.0 C4 A:WMW204 4.6 16.4 0.5 H25 A:WMW204 4.6 15.1 0.5 CA A:ALA75 4.6 14.7 1.0 CZ A:PHE57 4.7 19.2 1.0 HA A:ASP76 4.7 15.2 1.0 CZ A:PHE16 4.7 15.4 1.0 O22 A:WMW204 4.7 16.7 0.5 C4 A:WMW204 4.7 15.3 0.5 H A:ALA75 4.7 13.3 1.0 HE2 A:PHE16 4.8 14.4 1.0 HB2 A:ASP76 4.8 15.2 1.0 SD A:MET20 4.9 12.6 1.0 HG22 A:THR29 4.9 12.5 1.0 C8 A:WMW204 4.9 18.7 0.5 C8 A:WMW204 5.0 17.8 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of Human FABP4 in Complex with 4-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic 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-(4-Chloro-3- Fluorophenoxy)-2-(3,4-Dichlorophenyl)-2-Methylbutanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:26.4 occ:0.50 F15 A:WMW204 0.0 26.4 0.5 H29 A:WMW204 1.2 15.6 0.5 C5 A:WMW204 1.4 21.6 0.5 C13 A:WMW204 1.6 14.7 0.5 CL19 A:WMW204 1.7 22.2 0.5 C9 A:WMW204 1.8 15.0 0.5 C7 A:WMW204 2.4 23.4 0.5 C9 A:WMW204 2.4 14.8 0.5 H26 A:WMW204 2.6 19.3 0.5 HG2 A:MET20 3.0 10.1 1.0 C20 A:WMW204 3.0 17.8 0.5 CL19 A:WMW204 3.0 19.7 0.5 HE2 A:TYR19 3.1 8.7 1.0 C5 A:WMW204 3.2 16.5 0.5 HH21 A:ARG78 3.2 12.5 1.0 HG21 A:VAL25 3.4 13.2 1.0 H31 A:WMW204 3.5 16.2 0.5 NH2 A:ARG78 3.6 12.7 1.0 C13 A:WMW204 3.6 18.7 0.5 HH22 A:ARG78 3.7 12.4 1.0 HG11 A:VAL23 3.7 13.0 1.0 C14 A:WMW204 3.7 19.9 0.5 HG21 A:VAL23 3.8 11.5 1.0 CE2 A:TYR19 3.9 9.2 1.0 OD1 A:ASP76 3.9 13.7 1.0 CG A:MET20 3.9 10.4 1.0 C14 A:WMW204 3.9 16.2 0.5 C7 A:WMW204 4.0 17.9 0.5 HA A:MET20 4.0 9.1 1.0 HG22 A:VAL25 4.0 12.2 1.0 HZ A:PHE16 4.0 14.3 1.0 CG2 A:VAL25 4.1 12.6 1.0 F15 A:WMW204 4.1 20.1 0.5 O A:HOH362 4.1 13.5 1.0 CG A:ASP76 4.1 13.6 1.0 C20 A:WMW204 4.1 21.5 0.5 HD2 A:TYR19 4.2 8.7 1.0 HG23 A:VAL25 4.3 12.0 1.0 OD2 A:ASP76 4.3 14.5 1.0 HE1 A:PHE16 4.3 15.1 1.0 HB A:VAL23 4.3 11.9 1.0 HG3 A:MET20 4.3 10.4 1.0 HE A:ARG78 4.4 12.9 1.0 CG1 A:VAL23 4.4 13.3 1.0 H29 A:WMW204 4.4 17.5 0.5 HB3 A:ASP76 4.4 15.4 1.0 CD2 A:TYR19 4.5 9.5 1.0 HG12 A:VAL23 4.5 13.0 1.0 CZ A:PHE16 4.5 15.4 1.0 CZ A:ARG78 4.6 12.5 1.0 CG2 A:VAL23 4.6 12.6 1.0 CE1 A:PHE16 4.7 15.4 1.0 SD A:MET20 4.7 12.6 1.0 CB A:VAL23 4.7 12.2 1.0 H34 A:WMW204 4.8 25.3 0.5 CZ A:TYR19 4.8 8.4 1.0 CB A:MET20 4.8 9.9 1.0 OH A:TYR19 4.8 10.2 1.0 CA A:MET20 4.8 9.0 1.0 HB3 A:MET20 4.8 9.7 1.0 O22 A:WMW204 4.8 25.3 0.5 CB A:ASP76 4.9 15.0 1.0 H26 A:WMW204 4.9 16.8 0.5 NE A:ARG78 4.9 13.1 1.0

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