Fluorine in PDB 7g0v: Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-Carboxylic Acid

The structure of Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-Carboxylic Acid, PDB code: 7g0v was solved by A.Ehler, J.Benz, U.Obst, B.Buettelmann, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.66 / 1.06
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.697, 53.983, 75.342, 90, 90, 90
R / Rfree (%)	14.9 / 18

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-Carboxylic Acid (pdb code 7g0v). 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 Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-Carboxylic Acid, PDB code: 7g0v:
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 Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-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 Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:24.4 occ:1.00 F21 A:WLR201 0.0 24.4 1.0 C20 A:WLR201 1.3 15.5 1.0 F23 A:WLR201 2.1 23.0 1.0 F22 A:WLR201 2.1 18.9 1.0 H35 A:WLR201 2.4 15.7 1.0 C16 A:WLR201 2.4 14.3 1.0 HB2 A:SER53 2.6 18.1 1.0 C15 A:WLR201 2.7 15.5 1.0 O A:HOH445 2.7 24.1 1.0 HB3 A:SER53 2.8 16.1 1.0 CB A:SER53 3.1 16.9 1.0 OG1 A:THR60 3.3 18.3 1.0 HG23 A:THR60 3.3 21.6 1.0 HB2 A:ALA75 3.5 19.5 1.0 HG21 A:THR60 3.6 21.8 1.0 C17 A:WLR201 3.6 15.8 1.0 CG2 A:THR60 3.8 22.6 1.0 HG1 A:THR60 3.9 16.6 1.0 OG A:SER53 3.9 24.8 1.0 H36 A:WLR201 3.9 15.8 1.0 O A:HOH320 4.0 28.6 1.0 C14 A:WLR201 4.1 14.3 1.0 CB A:THR60 4.1 17.8 1.0 H A:THR60 4.1 14.2 1.0 HB3 A:PRO38 4.2 12.1 1.0 O A:SER53 4.2 16.6 1.0 HB1 A:ALA75 4.2 20.0 1.0 CA A:SER53 4.3 14.3 1.0 CB A:ALA75 4.3 22.7 1.0 HG A:SER55 4.3 16.3 1.0 C A:SER53 4.3 14.7 1.0 HG A:SER53 4.4 22.9 1.0 O A:LYS58 4.4 14.8 1.0 HB3 A:LYS58 4.5 19.0 1.0 H34 A:WLR201 4.5 15.8 1.0 N A:THR60 4.6 14.5 1.0 H33 A:WLR201 4.6 17.1 1.0 HG22 A:THR60 4.7 21.6 1.0 HA A:ASN59 4.7 15.3 1.0 HB3 A:ALA75 4.7 21.9 1.0 O A:HOH411 4.7 25.4 1.0 HG3 A:PRO38 4.7 14.5 1.0 C18 A:WLR201 4.8 15.5 1.0 HB3 A:SER55 4.8 14.6 1.0 HB A:THR60 4.9 18.0 1.0 HA A:SER53 4.9 15.0 1.0 O A:HOH439 4.9 23.8 1.0 C10 A:WLR201 4.9 15.4 1.0 CB A:PRO38 4.9 12.4 1.0 H A:SER53 4.9 12.1 1.0 O13 A:WLR201 5.0 17.6 1.0 C19 A:WLR201 5.0 15.1 1.0 N A:GLU54 5.0 14.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-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 Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:18.9 occ:1.00 F22 A:WLR201 0.0 18.9 1.0 C20 A:WLR201 1.3 15.5 1.0 F21 A:WLR201 2.1 24.4 1.0 F23 A:WLR201 2.1 23.0 1.0 C16 A:WLR201 2.4 14.3 1.0 HG A:SER55 2.5 16.3 1.0 HB3 A:SER55 2.7 14.6 1.0 HB3 A:PRO38 2.8 12.1 1.0 H36 A:WLR201 2.9 15.8 1.0 C17 A:WLR201 3.0 15.8 1.0 HB3 A:SER53 3.0 16.1 1.0 OG A:SER55 3.2 17.0 1.0 O A:LYS58 3.2 14.8 1.0 C15 A:WLR201 3.4 15.5 1.0 CB A:SER55 3.4 14.9 1.0 HG3 A:PRO38 3.5 14.5 1.0 H35 A:WLR201 3.5 15.7 1.0 HB2 A:SER53 3.6 18.1 1.0 CB A:SER53 3.7 16.9 1.0 CB A:PRO38 3.7 12.4 1.0 N A:SER55 3.8 12.5 1.0 C A:GLU54 3.9 14.0 1.0 C A:SER53 3.9 14.7 1.0 H A:SER55 3.9 13.0 1.0 O A:SER53 4.0 16.6 1.0 N A:GLU54 4.0 14.9 1.0 CG A:PRO38 4.0 15.1 1.0 HB2 A:SER55 4.1 14.2 1.0 HA A:GLU54 4.2 15.4 1.0 HA A:ASN59 4.2 15.3 1.0 O A:GLU54 4.2 12.5 1.0 HB2 A:PRO38 4.2 12.4 1.0 CA A:SER55 4.2 12.1 1.0 CA A:GLU54 4.2 15.9 1.0 C A:LYS58 4.3 13.9 1.0 H A:LYS58 4.3 14.1 1.0 H A:GLU54 4.3 14.5 1.0 C18 A:WLR201 4.3 15.5 1.0 HG2 A:PRO38 4.3 14.2 1.0 CA A:SER53 4.4 14.3 1.0 HA A:PRO38 4.4 11.1 1.0 HB3 A:LYS58 4.4 19.0 1.0 HG23 A:THR60 4.6 21.6 1.0 C14 A:WLR201 4.6 14.3 1.0 H A:THR60 4.6 14.2 1.0 CA A:PRO38 4.7 11.1 1.0 O A:HOH445 4.8 24.1 1.0 HA A:SER53 4.8 15.0 1.0 OG A:SER53 4.8 24.8 1.0 HA A:SER55 4.8 13.0 1.0 OG1 A:THR60 4.9 18.3 1.0 H37 A:WLR201 5.0 15.8 1.0 CA A:ASN59 5.0 15.6 1.0 C19 A:WLR201 5.0 15.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-Carboxylic 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 Rac-(1R,2S)-2-[[3- (Trifluoromethyl)Phenoxy]Methyl]Cyclohexane-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:23.0 occ:1.00 F23 A:WLR201 0.0 23.0 1.0 C20 A:WLR201 1.3 15.5 1.0 F21 A:WLR201 2.1 24.4 1.0 F22 A:WLR201 2.1 18.9 1.0 C16 A:WLR201 2.4 14.3 1.0 HB3 A:LYS58 2.5 19.0 1.0 H36 A:WLR201 2.8 15.8 1.0 O A:LYS58 2.9 14.8 1.0 C17 A:WLR201 3.0 15.8 1.0 HG A:SER55 3.0 16.3 1.0 HG23 A:THR60 3.0 21.6 1.0 HB1 A:ALA75 3.2 20.0 1.0 HB2 A:ALA75 3.3 19.5 1.0 C15 A:WLR201 3.4 15.5 1.0 C A:LYS58 3.4 13.9 1.0 CB A:LYS58 3.4 19.2 1.0 H35 A:WLR201 3.6 15.7 1.0 H A:LYS58 3.7 14.1 1.0 CB A:ALA75 3.7 22.7 1.0 OG A:SER55 3.8 17.0 1.0 HB2 A:LYS58 3.8 19.4 1.0 CG2 A:THR60 3.9 22.6 1.0 CA A:LYS58 3.9 14.8 1.0 HG21 A:THR60 3.9 21.8 1.0 HD2 A:PHE57 4.0 17.1 1.0 HA A:ASN59 4.0 15.3 1.0 N A:LYS58 4.1 14.1 1.0 HB2 A:SER53 4.2 18.1 1.0 C18 A:WLR201 4.2 15.5 1.0 N A:ASN59 4.2 14.0 1.0 HB3 A:SER55 4.3 14.6 1.0 H A:THR60 4.3 14.2 1.0 HB3 A:ALA75 4.4 21.9 1.0 O A:HOH445 4.4 24.1 1.0 HB3 A:SER53 4.4 16.1 1.0 OG1 A:THR60 4.5 18.3 1.0 HG2 A:LYS58 4.5 26.3 1.0 CG A:LYS58 4.5 28.6 1.0 CA A:ASN59 4.5 15.6 1.0 HA A:ALA75 4.5 22.5 1.0 HG22 A:THR60 4.5 21.6 1.0 N A:THR60 4.5 14.5 1.0 HG3 A:LYS58 4.6 26.8 1.0 HB3 A:PHE57 4.6 16.5 1.0 C A:ASN59 4.6 17.9 1.0 C14 A:WLR201 4.6 14.3 1.0 CB A:SER55 4.6 14.9 1.0 O A:SER53 4.7 16.6 1.0 CB A:THR60 4.7 17.8 1.0 CD2 A:PHE57 4.7 17.8 1.0 CA A:ALA75 4.8 23.1 1.0 CB A:SER53 4.8 16.9 1.0 HA A:LYS58 4.8 16.3 1.0 H37 A:WLR201 4.9 15.8 1.0 H A:SER55 4.9 13.0 1.0 HB3 A:PRO38 4.9 12.1 1.0 H A:ASN59 4.9 14.4 1.0 C19 A:WLR201 5.0 15.1 1.0

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