Fluorine in PDB 7fwz: Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid

The structure of Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid, PDB code: 7fwz was solved by A.Ehler, J.Benz, U.Obst, M.Brunner, 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 (°)	32.446, 53.615, 75.392, 90, 90, 90
R / Rfree (%)	12.8 / 14.9

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid (pdb code 7fwz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid, PDB code: 7fwz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic 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- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:14.1 occ:1.00 F9 A:QD3203 0.0 14.1 1.0 C6 A:QD3203 1.4 11.2 1.0 F10 A:QD3203 2.1 13.0 1.0 F11 A:QD3203 2.2 16.8 1.0 C1 A:QD3203 2.4 10.6 1.0 N2 A:QD3203 2.7 10.9 1.0 O A:HOH309 2.8 23.7 1.0 HG3 A:PRO38 3.0 14.2 1.0 O A:HOH313 3.2 19.3 1.0 HH22 A:ARG126 3.2 12.0 1.0 HG2 A:PRO38 3.3 14.5 1.0 HH21 A:ARG126 3.4 12.4 1.0 O A:HOH354 3.5 21.7 0.5 HB3 A:ALA36 3.5 12.2 1.0 CG A:PRO38 3.6 14.7 1.0 NH2 A:ARG126 3.6 12.5 1.0 C3 A:QD3203 3.7 11.4 1.0 O A:HOH357 3.9 12.0 1.0 O A:HOH354 4.0 21.4 0.5 N4 A:QD3203 4.0 10.8 1.0 HD3 A:PRO38 4.2 9.4 1.0 HD2 A:PHE57 4.2 14.5 1.0 HB1 A:ALA36 4.2 11.5 1.0 H24 A:QD3203 4.3 14.0 1.0 CB A:ALA36 4.3 12.6 1.0 HB1 A:ALA33 4.4 9.4 1.0 HE2 A:PHE16 4.4 11.9 1.0 HG A:SER55 4.4 13.3 1.0 O A:ALA33 4.4 10.2 1.0 CD A:PRO38 4.4 10.3 1.0 H30 A:QD3203 4.5 11.9 1.0 C5 A:QD3203 4.5 10.8 1.0 HZ A:PHE16 4.6 12.2 1.0 C13 A:QD3203 4.6 14.9 1.0 HB2 A:ALA36 4.7 11.3 1.0 OG A:SER55 4.7 12.9 1.0 HB3 A:PRO38 4.8 11.8 1.0 CB A:PRO38 4.8 12.1 1.0 HB1 A:ALA75 4.8 12.2 1.0 HB3 A:ALA75 4.8 11.7 1.0 HB3 A:PHE57 4.8 11.5 1.0 CZ A:ARG126 4.8 13.1 1.0 HD2 A:PRO38 4.8 10.3 1.0 H22 A:QD3203 4.9 12.0 1.0 HB3 A:SER55 4.9 12.3 1.0 CE2 A:PHE16 5.0 13.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic 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- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:13.0 occ:1.00 F10 A:QD3203 0.0 13.0 1.0 C6 A:QD3203 1.3 11.2 1.0 F9 A:QD3203 2.1 14.1 1.0 F11 A:QD3203 2.1 16.8 1.0 C1 A:QD3203 2.4 10.6 1.0 HE2 A:PHE16 2.6 11.9 1.0 HB1 A:ALA33 2.7 9.4 1.0 H24 A:QD3203 2.9 14.0 1.0 C3 A:QD3203 3.1 11.4 1.0 O A:ALA33 3.1 10.2 1.0 O A:HOH357 3.3 12.0 1.0 N2 A:QD3203 3.4 10.9 1.0 CE2 A:PHE16 3.4 13.0 1.0 HH22 A:ARG126 3.4 12.0 1.0 C13 A:QD3203 3.5 14.9 1.0 HZ A:PHE16 3.5 12.2 1.0 CB A:ALA33 3.6 10.0 1.0 C A:ALA33 3.7 9.4 1.0 HB3 A:ALA36 3.8 12.2 1.0 CZ A:PHE16 3.8 13.1 1.0 HB3 A:ALA33 3.9 9.8 1.0 NH2 A:ARG126 3.9 12.5 1.0 HA A:ALA33 4.0 9.1 1.0 H32 A:QD3203 4.0 13.3 1.0 CA A:ALA33 4.0 9.5 1.0 HH21 A:ARG126 4.1 12.4 1.0 H23 A:QD3203 4.2 14.1 1.0 HB2 A:ALA33 4.2 9.6 1.0 C5 A:QD3203 4.3 10.8 1.0 HD2 A:PHE57 4.3 14.5 1.0 C18 A:QD3203 4.3 13.8 1.0 N4 A:QD3203 4.3 10.8 1.0 O A:HOH309 4.5 23.7 1.0 HH12 A:ARG126 4.6 13.9 1.0 CD2 A:PHE16 4.6 11.4 1.0 HA2 A:GLY34 4.6 9.8 1.0 H33 A:QD3203 4.7 13.8 1.0 HD2 A:PHE16 4.7 11.5 1.0 CB A:ALA36 4.7 12.6 1.0 N A:GLY34 4.7 9.6 1.0 CZ A:ARG126 4.7 13.1 1.0 H30 A:QD3203 4.8 11.9 1.0 CD2 A:PHE57 4.8 15.0 1.0 HG3 A:PRO38 4.9 14.2 1.0 O A:HOH354 4.9 21.7 0.5 HB3 A:ALA75 4.9 11.7 1.0 NH1 A:ARG126 5.0 14.7 1.0 H A:ALA36 5.0 9.2 1.0 HB2 A:ALA36 5.0 11.3 1.0 HE2 A:PHE57 5.0 17.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic 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 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:16.8 occ:1.00 F11 A:QD3203 0.0 16.8 1.0 C6 A:QD3203 1.3 11.2 1.0 F10 A:QD3203 2.1 13.0 1.0 F9 A:QD3203 2.2 14.1 1.0 C1 A:QD3203 2.3 10.6 1.0 HD2 A:PHE57 2.5 14.5 1.0 H24 A:QD3203 2.8 14.0 1.0 HB1 A:ALA33 2.9 9.4 1.0 C3 A:QD3203 3.0 11.4 1.0 HB1 A:ALA75 3.2 12.2 1.0 CD2 A:PHE57 3.2 15.0 1.0 O A:HOH354 3.2 21.7 0.5 C13 A:QD3203 3.3 14.9 1.0 HE2 A:PHE57 3.3 17.1 1.0 HB3 A:ALA75 3.4 11.7 1.0 N2 A:QD3203 3.4 10.9 1.0 H23 A:QD3203 3.5 14.1 1.0 CE2 A:PHE57 3.7 18.7 1.0 CB A:ALA75 3.7 11.8 1.0 CB A:ALA33 3.8 10.0 1.0 HB3 A:PHE57 4.0 11.5 1.0 HA A:ALA33 4.0 9.1 1.0 HB2 A:ALA75 4.0 11.8 1.0 HB2 A:ALA33 4.0 9.6 1.0 O A:HOH313 4.1 19.3 1.0 HB3 A:ALA36 4.2 12.2 1.0 C5 A:QD3203 4.2 10.8 1.0 CG A:PHE57 4.3 11.7 1.0 N4 A:QD3203 4.3 10.8 1.0 O A:ALA33 4.4 10.2 1.0 CA A:ALA33 4.4 9.5 1.0 HB3 A:ALA33 4.5 9.8 1.0 O A:HOH309 4.6 23.7 1.0 O A:HOH354 4.6 21.4 0.5 HB2 A:LYS58 4.6 14.7 0.5 HE2 A:PHE16 4.6 11.9 1.0 CB A:PHE57 4.6 11.7 1.0 C18 A:QD3203 4.6 13.8 1.0 HG A:SER55 4.7 13.3 1.0 H32 A:QD3203 4.8 13.3 1.0 C A:ALA33 4.8 9.4 1.0 HG3 A:PRO38 4.8 14.2 1.0 HB3 A:LYS58 4.8 15.1 0.5 HZ A:PHE16 4.9 12.2 1.0 HB2 A:ALA36 4.9 11.3 1.0 CB A:ALA36 4.9 12.6 1.0 CZ A:PHE57 4.9 18.5 1.0 HB2 A:PHE57 5.0 11.4 1.0 H33 A:QD3203 5.0 13.8 1.0 OG A:SER55 5.0 12.9 1.0

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