Fluorine in PDB 7fxs: Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid

The structure of Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid, PDB code: 7fxs 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)	42.52 / 1.25
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.141, 52.612, 72.212, 90, 90, 90
R / Rfree (%)	14.8 / 18.8

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid (pdb code 7fxs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid, PDB code: 7fxs:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-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 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:17.2 occ:1.00 F09 A:TXO203 0.0 17.2 1.0 C08 A:TXO203 1.3 14.5 1.0 F10 A:TXO203 2.1 16.7 1.0 F11 A:TXO203 2.2 19.8 1.0 C04 A:TXO203 2.3 12.5 1.0 N03 A:TXO203 2.6 12.2 1.0 HG A:CYS117 2.6 14.8 1.0 HG12 A:ILE104 3.0 10.4 1.0 SG A:CYS117 3.2 15.9 1.0 HE2 A:TYR19 3.5 7.5 1.0 C05 A:TXO203 3.6 11.6 1.0 HG21 A:ILE104 3.6 10.0 1.0 HE1 A:PHE16 3.7 8.6 1.0 H28 A:TXO203 3.8 12.6 1.0 C02 A:TXO203 3.9 9.0 1.0 HB3 A:CYS117 3.9 10.8 1.0 CG1 A:ILE104 3.9 10.4 1.0 HG13 A:ILE104 4.0 10.7 1.0 CE2 A:TYR19 4.1 8.5 1.0 HG23 A:ILE104 4.2 10.0 1.0 C18 A:TXO203 4.2 11.7 1.0 CB A:CYS117 4.3 12.1 1.0 O A:HOH383 4.3 11.5 1.0 CG2 A:ILE104 4.3 10.1 1.0 O A:HOH430 4.3 30.0 1.0 F17 A:TXO203 4.4 13.2 1.0 OH A:TYR19 4.4 8.7 1.0 O20 A:TXO203 4.5 12.3 1.0 HG12 A:VAL115 4.5 10.2 1.0 O A:HOH416 4.5 24.9 1.0 CE1 A:PHE16 4.5 9.1 1.0 C13 A:TXO203 4.6 12.0 1.0 HD11 A:ILE104 4.6 12.8 1.0 CZ A:TYR19 4.6 6.8 1.0 C06 A:TXO203 4.7 10.8 1.0 O07 A:TXO203 4.7 12.2 1.0 HG11 A:VAL115 4.7 9.9 1.0 HD3 A:ARG126 4.7 10.3 1.0 CB A:ILE104 4.8 9.4 1.0 HB2 A:CYS117 4.8 12.0 1.0 C01 A:TXO203 4.8 11.6 1.0 CD1 A:ILE104 4.8 13.1 1.0 CD2 A:TYR19 4.9 7.9 1.0 HD2 A:TYR19 5.0 7.6 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-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 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:16.7 occ:1.00 F10 A:TXO203 0.0 16.7 1.0 C08 A:TXO203 1.3 14.5 1.0 F09 A:TXO203 2.1 17.2 1.0 F11 A:TXO203 2.1 19.8 1.0 C04 A:TXO203 2.3 12.5 1.0 HG A:CYS117 2.7 14.8 1.0 C18 A:TXO203 2.7 11.7 1.0 C05 A:TXO203 2.9 11.6 1.0 O20 A:TXO203 2.9 12.3 1.0 HG11 A:VAL115 3.0 9.9 1.0 HG12 A:VAL115 3.1 10.2 1.0 SG A:CYS117 3.3 15.9 1.0 O19 A:TXO203 3.3 12.3 1.0 HD3 A:ARG126 3.4 10.3 1.0 N03 A:TXO203 3.5 12.2 1.0 CG1 A:VAL115 3.5 10.8 1.0 HG21 A:ILE104 3.6 10.0 1.0 HE A:ARG126 3.7 9.2 1.0 HG23 A:ILE104 4.0 10.0 1.0 HG13 A:VAL115 4.1 10.2 1.0 NE A:ARG126 4.1 9.5 1.0 CD A:ARG126 4.2 10.2 1.0 C06 A:TXO203 4.2 10.8 1.0 HE1 A:PHE16 4.2 8.6 1.0 CG2 A:ILE104 4.3 10.1 1.0 HG12 A:ILE104 4.3 10.4 1.0 HB A:VAL115 4.5 8.4 1.0 HD2 A:ARG126 4.5 10.2 1.0 C02 A:TXO203 4.6 9.0 1.0 CB A:VAL115 4.6 8.7 1.0 HH21 A:ARG106 4.7 19.6 1.0 HB2 A:ARG126 4.7 7.8 1.0 O A:HOH349 4.7 14.6 1.0 H27 A:TXO203 4.8 11.4 1.0 O A:HOH359 4.8 14.6 1.0 CE1 A:PHE16 4.8 9.1 1.0 HG22 A:ILE104 4.9 9.8 1.0 HG21 A:VAL115 4.9 9.7 1.0 CB A:CYS117 4.9 12.1 1.0 C01 A:TXO203 4.9 11.6 1.0 HB3 A:CYS117 5.0 10.8 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-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 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:19.8 occ:1.00 F11 A:TXO203 0.0 19.8 1.0 C08 A:TXO203 1.3 14.5 1.0 F10 A:TXO203 2.1 16.7 1.0 F09 A:TXO203 2.2 17.2 1.0 C04 A:TXO203 2.3 12.5 1.0 HG21 A:ILE104 2.6 10.0 1.0 O A:HOH430 3.0 30.0 1.0 O20 A:TXO203 3.0 12.3 1.0 N03 A:TXO203 3.2 12.2 1.0 C05 A:TXO203 3.2 11.6 1.0 HG12 A:ILE104 3.2 10.4 1.0 HH21 A:ARG106 3.3 19.6 1.0 HH22 A:ARG106 3.3 19.5 1.0 C18 A:TXO203 3.4 11.7 1.0 NH2 A:ARG106 3.5 20.7 1.0 CG2 A:ILE104 3.6 10.1 1.0 O A:HOH359 3.6 14.6 1.0 HG11 A:VAL115 3.8 9.9 1.0 HG23 A:ILE104 3.8 10.0 1.0 HG22 A:ILE104 4.1 9.8 1.0 CG1 A:ILE104 4.1 10.4 1.0 HG A:CYS117 4.2 14.8 1.0 O A:HOH416 4.3 24.9 1.0 HG12 A:VAL115 4.3 10.2 1.0 C02 A:TXO203 4.3 9.0 1.0 CZ A:ARG106 4.4 16.3 1.0 C06 A:TXO203 4.4 10.8 1.0 CG1 A:VAL115 4.4 10.8 1.0 CB A:ILE104 4.5 9.4 1.0 O19 A:TXO203 4.5 12.3 1.0 SG A:CYS117 4.5 15.9 1.0 O A:HOH349 4.5 14.6 1.0 HG13 A:VAL115 4.7 10.2 1.0 HG13 A:ILE104 4.7 10.7 1.0 HD13 A:ILE104 4.7 12.5 1.0 H28 A:TXO203 4.8 12.6 1.0 HB A:ILE104 4.8 9.2 1.0 HE A:ARG106 4.8 15.0 1.0 C01 A:TXO203 4.9 11.6 1.0 CD1 A:ILE104 4.9 13.1 1.0 HH12 A:ARG106 5.0 14.6 1.0 O A:HOH309 5.0 18.9 1.0 O A:HOH447 5.0 24.4 1.0 NE A:ARG106 5.0 14.7 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:14.1 occ:1.00 F15 A:TXO203 0.0 14.1 1.0 C14 A:TXO203 1.3 13.5 1.0 F16 A:TXO203 2.1 13.9 1.0 F17 A:TXO203 2.2 13.2 1.0 C13 A:TXO203 2.3 12.0 1.0 H29 A:TXO203 2.5 12.7 1.0 O07 A:TXO203 2.7 12.2 1.0 HB3 A:ASP76 2.9 10.5 1.0 HG2 A:MET20 3.0 8.2 1.0 H28 A:TXO203 3.1 12.6 1.0 OD1 A:ASP76 3.3 10.5 1.0 CG A:ASP76 3.5 10.7 1.0 HG21 A:VAL25 3.6 12.2 1.0 CB A:ASP76 3.6 10.6 1.0 HB3 A:ALA75 3.8 9.8 1.0 CG A:MET20 3.8 8.6 1.0 H A:ASP76 3.8 10.0 1.0 SD A:MET20 3.8 10.2 1.0 C02 A:TXO203 3.9 9.0 1.0 HZ A:PHE16 3.9 9.2 1.0 HH21 A:ARG78 4.0 9.0 1.0 N A:ASP76 4.2 9.9 1.0 HG3 A:MET20 4.3 9.0 1.0 HB2 A:ASP76 4.3 11.1 1.0 HD12 A:LEU23 4.4 11.4 1.0 OD2 A:ASP76 4.4 12.6 1.0 HD13 A:LEU23 4.5 11.7 1.0 N03 A:TXO203 4.5 12.2 1.0 HG11 A:VAL25 4.5 11.0 1.0 CG2 A:VAL25 4.5 13.0 1.0 CA A:ASP76 4.5 10.6 1.0 O12 A:TXO203 4.5 12.5 1.0 CZ A:PHE16 4.5 9.4 1.0 C01 A:TXO203 4.7 11.6 1.0 CB A:ALA75 4.7 9.6 1.0 HE1 A:PHE16 4.8 8.6 1.0 HE2 A:TYR19 4.8 7.5 1.0 HB3 A:MET20 4.8 7.4 1.0 HG22 A:VAL25 4.8 12.6 1.0 HA A:MET20 4.8 8.4 1.0 NH2 A:ARG78 4.8 9.6 1.0 CD1 A:LEU23 4.8 11.8 1.0 HA A:ASP76 4.9 10.3 1.0 CB A:MET20 4.9 7.2 1.0 HG23 A:VAL25 4.9 11.6 1.0 HG22 A:THR29 4.9 13.2 1.0 C A:ALA75 5.0 12.1 1.0 HH22 A:ARG78 5.0 8.9 1.0 CE1 A:PHE16 5.0 9.1 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:13.9 occ:1.00 F16 A:TXO203 0.0 13.9 1.0 C14 A:TXO203 1.3 13.5 1.0 F15 A:TXO203 2.1 14.1 1.0 F17 A:TXO203 2.2 13.2 1.0 C13 A:TXO203 2.3 12.0 1.0 H28 A:TXO203 2.5 12.6 1.0 H29 A:TXO203 2.5 12.7 1.0 HH21 A:ARG78 2.6 9.0 1.0 HD13 A:LEU23 2.6 11.7 1.0 HD12 A:LEU23 2.7 11.4 1.0 CD1 A:LEU23 3.0 11.8 1.0 HD11 A:LEU23 3.1 11.4 1.0 OD1 A:ASP76 3.2 10.5 1.0 NH2 A:ARG78 3.2 9.6 1.0 HH22 A:ARG78 3.3 8.9 1.0 HE2 A:TYR19 3.3 7.5 1.0 HG2 A:MET20 3.4 8.2 1.0 O07 A:TXO203 3.5 12.2 1.0 CG A:ASP76 3.6 10.7 1.0 O A:HOH383 3.6 11.5 1.0 HG21 A:VAL25 3.9 12.2 1.0 CE2 A:TYR19 4.0 8.5 1.0 OD2 A:ASP76 4.0 12.6 1.0 HB3 A:ASP76 4.0 10.5 1.0 HE A:ARG78 4.1 9.6 1.0 HA A:MET20 4.2 8.4 1.0 CZ A:ARG78 4.3 8.0 1.0 CG A:MET20 4.3 8.6 1.0 HD2 A:TYR19 4.4 7.6 1.0 CB A:ASP76 4.4 10.6 1.0 C02 A:TXO203 4.4 9.0 1.0 CG A:LEU23 4.4 10.7 1.0 N03 A:TXO203 4.5 12.2 1.0 H A:ASP76 4.6 10.0 1.0 HG23 A:VAL25 4.6 11.6 1.0 HB2 A:LEU23 4.6 10.5 1.0 CD2 A:TYR19 4.6 7.9 1.0 CG2 A:VAL25 4.6 13.0 1.0 NE A:ARG78 4.6 9.4 1.0 HG3 A:MET20 4.7 9.0 1.0 HE1 A:PHE16 4.8 8.6 1.0 HB A:THR74 4.8 8.7 1.0 HB3 A:LEU23 4.8 10.6 1.0 CZ A:TYR19 4.8 6.8 1.0 HG22 A:VAL25 4.8 12.6 1.0 HG1 A:THR74 4.8 9.3 1.0 OH A:TYR19 4.9 8.7 1.0 HG A:LEU23 4.9 10.5 1.0 CB A:LEU23 4.9 10.1 1.0 HZ A:PHE16 5.0 9.2 1.0 HH A:TYR19 5.0 8.3 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human FABP4 Binding Site Mutated to That of FABP5 in Complex with 5-Phenoxy-6-(2,2,2-Trifluoroethoxy)-2- (Trifluoromethyl)Pyridine-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:13.2 occ:1.00 F17 A:TXO203 0.0 13.2 1.0 C14 A:TXO203 1.4 13.5 1.0 F16 A:TXO203 2.2 13.9 1.0 F15 A:TXO203 2.2 14.1 1.0 C13 A:TXO203 2.3 12.0 1.0 H28 A:TXO203 2.5 12.6 1.0 O07 A:TXO203 2.7 12.2 1.0 HE1 A:PHE16 2.7 8.6 1.0 HG2 A:MET20 2.9 8.2 1.0 HZ A:PHE16 2.9 9.2 1.0 HE2 A:TYR19 2.9 7.5 1.0 H29 A:TXO203 3.2 12.7 1.0 CE1 A:PHE16 3.2 9.1 1.0 C02 A:TXO203 3.2 9.0 1.0 N03 A:TXO203 3.3 12.2 1.0 CZ A:PHE16 3.3 9.4 1.0 HD2 A:TYR19 3.4 7.6 1.0 HG3 A:MET20 3.6 9.0 1.0 CG A:MET20 3.6 8.6 1.0 CE2 A:TYR19 3.7 8.5 1.0 HD12 A:LEU23 3.9 11.4 1.0 CD2 A:TYR19 3.9 7.9 1.0 SD A:MET20 4.2 10.2 1.0 C01 A:TXO203 4.3 11.6 1.0 CD1 A:PHE16 4.3 8.2 1.0 HD11 A:LEU23 4.3 11.4 1.0 C04 A:TXO203 4.4 12.5 1.0 F09 A:TXO203 4.4 17.2 1.0 CD1 A:LEU23 4.4 11.8 1.0 CE2 A:PHE16 4.4 9.6 1.0 HD13 A:LEU23 4.4 11.7 1.0 HA A:MET20 4.5 8.4 1.0 O A:HOH383 4.6 11.5 1.0 HD1 A:PHE16 4.6 8.4 1.0 HH21 A:ARG78 4.7 9.0 1.0 O12 A:TXO203 4.7 12.5 1.0 HE2 A:PHE16 4.8 8.8 1.0 CB A:MET20 4.9 7.2 1.0 CZ A:TYR19 4.9 6.8 1.0 OD1 A:ASP76 4.9 10.5 1.0 HG21 A:VAL25 4.9 12.2 1.0

U.Obst, C.Magnone, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human FABP4 Binding Site Mutated to That of FABP5 Complex To Be Published.