Fluorine in PDB 7fxy: Crystal Structure of Human FABP4 in Complex with (4-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate

The structure of Crystal Structure of Human FABP4 in Complex with (4-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate, PDB code: 7fxy was solved by A.Ehler, J.Benz, U.Obst, J.Kiss, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.40 / 1.13
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.535, 53.795, 74.775, 90, 90, 90
R / Rfree (%)	14.6 / 17.4

The structure of Crystal Structure of Human FABP4 in Complex with (4-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with (4-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate (pdb code 7fxy). 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-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate, PDB code: 7fxy:
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-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate


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-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:17.8 occ:0.50 F6 A:UKN201 0.0 17.8 0.5 F6 A:UKN201 0.1 17.9 0.5 C2 A:UKN201 1.3 16.6 0.5 C2 A:UKN201 1.4 16.7 0.5 C1 A:UKN201 2.3 20.2 0.5 C5 A:UKN201 2.4 16.4 0.5 O8 A:UKN201 2.4 24.6 0.5 C5 A:UKN201 2.4 16.4 0.5 C1 A:UKN201 2.5 19.1 0.5 C3 A:UKN201 2.6 23.5 0.5 O11 A:UKN201 2.7 16.2 0.5 O11 A:UKN201 2.7 16.1 0.5 HG A:CYS117 2.8 16.6 1.0 O7 A:UKN201 2.8 18.3 0.5 HE A:ARG126 2.9 12.6 1.0 HE1 A:PHE16 2.9 18.4 1.0 HD3 A:ARG126 3.0 14.6 1.0 C3 A:UKN201 3.1 20.4 0.5 NE A:ARG126 3.2 12.4 1.0 CE1 A:PHE16 3.4 18.3 1.0 HZ A:PHE16 3.5 16.1 1.0 N4 A:UKN201 3.6 24.8 0.5 CD A:ARG126 3.6 14.9 1.0 O A:HOH448 3.6 17.8 1.0 N10 A:UKN201 3.6 18.0 0.5 H25 A:UKN201 3.6 20.7 0.5 N10 A:UKN201 3.7 18.1 0.5 H25 A:UKN201 3.7 23.0 0.5 CZ A:PHE16 3.7 19.6 1.0 N4 A:UKN201 3.8 23.7 0.5 O7 A:UKN201 3.8 24.5 0.5 SG A:CYS117 3.8 16.5 1.0 HH21 A:ARG126 3.8 12.5 1.0 HD2 A:ARG126 4.0 13.9 1.0 C12 A:UKN201 4.0 19.6 0.5 O8 A:UKN201 4.1 20.7 0.5 CZ A:ARG126 4.1 12.0 1.0 C9 A:UKN201 4.1 22.5 0.5 C15 A:UKN201 4.1 21.6 0.5 NH2 A:ARG126 4.2 12.9 1.0 HG11 A:VAL115 4.2 11.9 1.0 C9 A:UKN201 4.2 25.4 0.5 C15 A:UKN201 4.2 22.9 0.5 H21 A:UKN201 4.3 21.0 0.5 C14 A:UKN201 4.3 20.8 0.5 H23 A:UKN201 4.3 16.9 0.5 H22 A:UKN201 4.4 16.3 0.5 CD1 A:PHE16 4.4 14.0 1.0 H22 A:UKN201 4.4 16.5 0.5 H21 A:UKN201 4.5 20.7 0.5 H23 A:UKN201 4.5 22.1 0.5 HH A:TYR128 4.5 13.2 1.0 HG12 A:VAL115 4.5 11.9 1.0 HD1 A:PHE16 4.6 14.2 1.0 C12 A:UKN201 4.6 23.3 0.5 HB2 A:ARG126 4.6 12.1 1.0 C14 A:UKN201 4.7 21.6 0.5 H24 A:UKN201 4.7 19.4 0.5 CG A:ARG126 4.8 15.2 1.0 CG1 A:VAL115 4.8 12.1 1.0 CE2 A:PHE16 4.9 16.3 1.0 HH22 A:ARG126 5.0 12.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human FABP4 in Complex with (4-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate


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-Chlorophenyl) Methyl 5-Fluoro-2,4-Dioxo-1H-Pyrimidine-6-Carboxylate within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:17.9 occ:0.50 F6 A:UKN201 0.0 17.9 0.5 F6 A:UKN201 0.1 17.8 0.5 C2 A:UKN201 1.2 16.6 0.5 C2 A:UKN201 1.3 16.7 0.5 C1 A:UKN201 2.2 20.2 0.5 O8 A:UKN201 2.3 24.6 0.5 C5 A:UKN201 2.3 16.4 0.5 C5 A:UKN201 2.4 16.4 0.5 C1 A:UKN201 2.4 19.1 0.5 C3 A:UKN201 2.5 23.5 0.5 O11 A:UKN201 2.7 16.2 0.5 O11 A:UKN201 2.7 16.1 0.5 O7 A:UKN201 2.8 18.3 0.5 HG A:CYS117 2.9 16.6 1.0 HE1 A:PHE16 3.0 18.4 1.0 C3 A:UKN201 3.0 20.4 0.5 HE A:ARG126 3.0 12.6 1.0 HD3 A:ARG126 3.1 14.6 1.0 NE A:ARG126 3.3 12.4 1.0 CE1 A:PHE16 3.4 18.3 1.0 N4 A:UKN201 3.5 24.8 0.5 O A:HOH448 3.5 17.8 1.0 HZ A:PHE16 3.5 16.1 1.0 N10 A:UKN201 3.6 18.0 0.5 H25 A:UKN201 3.6 20.7 0.5 N10 A:UKN201 3.6 18.1 0.5 H25 A:UKN201 3.6 23.0 0.5 N4 A:UKN201 3.7 23.7 0.5 O7 A:UKN201 3.7 24.5 0.5 CD A:ARG126 3.7 14.9 1.0 CZ A:PHE16 3.7 19.6 1.0 HH21 A:ARG126 3.8 12.5 1.0 SG A:CYS117 3.8 16.5 1.0 O8 A:UKN201 3.9 20.7 0.5 C12 A:UKN201 4.0 19.6 0.5 C9 A:UKN201 4.0 22.5 0.5 C15 A:UKN201 4.1 21.6 0.5 HD2 A:ARG126 4.1 13.9 1.0 CZ A:ARG126 4.2 12.0 1.0 C9 A:UKN201 4.2 25.4 0.5 C15 A:UKN201 4.2 22.9 0.5 H21 A:UKN201 4.2 21.0 0.5 NH2 A:ARG126 4.2 12.9 1.0 HG11 A:VAL115 4.2 11.9 1.0 C14 A:UKN201 4.3 20.8 0.5 H23 A:UKN201 4.3 16.9 0.5 H22 A:UKN201 4.3 16.3 0.5 H22 A:UKN201 4.3 16.5 0.5 H21 A:UKN201 4.4 20.7 0.5 CD1 A:PHE16 4.4 14.0 1.0 H23 A:UKN201 4.4 22.1 0.5 HH A:TYR128 4.5 13.2 1.0 C12 A:UKN201 4.5 23.3 0.5 HG12 A:VAL115 4.6 11.9 1.0 C14 A:UKN201 4.6 21.6 0.5 H24 A:UKN201 4.7 19.4 0.5 HD1 A:PHE16 4.7 14.2 1.0 HB2 A:ARG126 4.7 12.1 1.0 CG1 A:VAL115 4.9 12.1 1.0 CE2 A:PHE16 4.9 16.3 1.0 CG A:ARG126 4.9 15.2 1.0 C17 A:UKN201 5.0 21.2 0.5 C17 A:UKN201 5.0 21.0 0.5

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