Chlorine in PDB 7fxg: Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol

The structure of Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol, PDB code: 7fxg was solved by A.Ehler, J.Benz, U.Obst, Y.Steudler, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.69 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.427, 53.653, 75.245, 90, 90, 90
R / Rfree (%)	13.6 / 16

The structure of Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol (pdb code 7fxg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol, PDB code: 7fxg:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:22.0 occ:0.50 CL13 A:RG6203 0.0 22.0 0.5 CL13 A:RG6203 1.0 29.1 0.5 C9 A:RG6203 1.7 17.0 0.5 C9 A:RG6203 1.7 13.5 0.5 C12 A:RG6203 2.6 14.5 0.5 C7 A:RG6203 2.6 19.0 0.5 C12 A:RG6203 2.7 13.6 0.5 H21 A:RG6203 2.7 13.7 0.5 C7 A:RG6203 2.8 11.0 0.5 H21 A:RG6203 2.8 14.0 0.5 O10 A:RG6203 2.9 23.1 0.5 O A:HOH462 3.0 30.2 1.0 H20 A:RG6203 3.0 19.7 0.5 O10 A:RG6203 3.0 10.9 0.5 H20 A:RG6203 3.0 12.1 0.5 O A:HOH321 3.2 16.6 1.0 O A:HOH448 3.6 24.3 1.0 HD13 A:ILE104 3.6 15.1 1.0 O A:HOH435 3.7 22.7 1.0 C11 A:RG6203 3.9 13.9 0.5 HG A:CYS117 3.9 14.2 1.0 C11 A:RG6203 3.9 12.7 0.5 C6 A:RG6203 3.9 16.7 0.5 C6 A:RG6203 4.1 12.6 0.5 HH21 A:ARG106 4.2 19.9 1.0 HG21 A:ILE104 4.2 10.4 1.0 HG11 A:VAL115 4.3 11.2 1.0 HE A:ARG126 4.4 14.4 1.0 C8 A:RG6203 4.4 16.8 0.5 C8 A:RG6203 4.5 14.4 0.5 SG A:CYS117 4.5 15.3 1.0 O A:HOH426 4.6 12.4 1.0 CD1 A:ILE104 4.6 18.0 1.0 HE1 A:PHE16 4.6 12.1 1.0 HZ A:PHE16 4.6 12.6 1.0 O A:HOH444 4.6 23.9 1.0 NH2 A:ARG106 4.7 25.6 1.0 F5 A:RG6203 4.7 16.3 0.5 HH22 A:ARG106 4.8 17.3 1.0 HH21 A:ARG126 4.8 13.1 1.0 NE A:ARG126 4.9 13.4 1.0 HG12 A:VAL115 4.9 11.3 1.0 HD3 A:ARG126 4.9 15.4 1.0 HD11 A:ILE104 4.9 15.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:29.1 occ:0.50 CL13 A:RG6203 0.0 29.1 0.5 CL13 A:RG6203 1.0 22.0 0.5 C9 A:RG6203 1.8 17.0 0.5 C9 A:RG6203 2.1 13.5 0.5 C12 A:RG6203 2.7 13.6 0.5 H21 A:RG6203 2.8 14.0 0.5 H21 A:RG6203 2.8 13.7 0.5 C12 A:RG6203 2.8 14.5 0.5 C7 A:RG6203 2.8 19.0 0.5 HG A:CYS117 2.9 14.2 1.0 O10 A:RG6203 3.1 23.1 0.5 C7 A:RG6203 3.1 11.0 0.5 O A:HOH321 3.3 16.6 1.0 O10 A:RG6203 3.4 10.9 0.5 H20 A:RG6203 3.4 19.7 0.5 HD13 A:ILE104 3.5 15.1 1.0 H20 A:RG6203 3.6 12.1 0.5 SG A:CYS117 3.6 15.3 1.0 HE1 A:PHE16 3.9 12.1 1.0 O A:HOH462 3.9 30.2 1.0 C11 A:RG6203 4.0 13.9 0.5 HG21 A:ILE104 4.0 10.4 1.0 O A:HOH448 4.1 24.3 1.0 C11 A:RG6203 4.1 12.7 0.5 HE A:ARG126 4.1 14.4 1.0 HG11 A:VAL115 4.1 11.2 1.0 C6 A:RG6203 4.2 16.7 0.5 HD3 A:ARG126 4.2 15.4 1.0 O A:HOH435 4.3 22.7 1.0 HZ A:PHE16 4.3 12.6 1.0 C6 A:RG6203 4.4 12.6 0.5 HG12 A:VAL115 4.4 11.3 1.0 CD1 A:ILE104 4.4 18.0 1.0 CE1 A:PHE16 4.5 12.4 1.0 NE A:ARG126 4.5 13.4 1.0 HG12 A:ILE104 4.5 10.7 1.0 C8 A:RG6203 4.6 16.8 0.5 CZ A:PHE16 4.7 13.0 1.0 C8 A:RG6203 4.7 14.4 0.5 CG1 A:VAL115 4.7 12.0 1.0 HH21 A:ARG106 4.7 19.9 1.0 HD11 A:ILE104 4.7 15.2 1.0 HH21 A:ARG126 4.8 13.1 1.0 CD A:ARG126 4.9 16.1 1.0 O A:HOH426 4.9 12.4 1.0 CG2 A:ILE104 4.9 10.4 1.0 CG1 A:ILE104 5.0 10.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human FABP4 in Complex with 2-Chloro-4,6- Bis(Trifluoromethylsulfanyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:20.5 occ:1.00 HG A:SER13 2.1 12.2 1.0 H A:PHE16 2.2 9.3 1.0 O A:HOH430 2.8 29.2 1.0 OG A:SER13 2.9 13.6 1.0 HB3 A:PHE16 2.9 9.5 1.0 O A:HOH397 3.0 27.4 1.0 HB2 A:PHE16 3.0 9.9 1.0 N A:PHE16 3.0 9.5 1.0 H A:ASN15 3.1 9.9 1.0 HA A:GLU14 3.2 12.4 1.0 N A:ASN15 3.3 9.8 1.0 HB3 A:SER13 3.3 12.5 1.0 CB A:PHE16 3.3 9.7 1.0 C A:SER13 3.3 11.9 1.0 O A:SER13 3.4 16.4 1.0 C A:GLU14 3.4 9.8 1.0 N A:GLU14 3.4 10.0 1.0 CA A:GLU14 3.5 11.0 1.0 CB A:SER13 3.5 12.7 1.0 CA A:PHE16 3.7 9.3 1.0 O A:HOH357 3.8 21.2 1.0 H A:ASP17 3.8 10.2 1.0 H A:GLU14 3.9 10.4 1.0 O A:HOH354 3.9 25.4 1.0 C A:ASN15 4.0 9.2 1.0 CA A:SER13 4.1 11.2 1.0 O A:GLU14 4.1 10.1 1.0 CA A:ASN15 4.1 10.5 0.5 CA A:ASN15 4.2 10.1 0.5 HG A:SER124 4.4 10.6 1.0 HA A:ASN15 4.4 11.2 1.0 HB2 A:SER13 4.4 12.4 1.0 N A:ASP17 4.5 9.9 1.0 HA A:PHE16 4.5 9.2 1.0 HA A:SER13 4.6 10.7 1.0 HH11 A:ARG126 4.6 14.0 1.0 C A:PHE16 4.6 9.2 1.0 O A:HOH466 4.7 26.4 1.0 CG A:PHE16 4.7 10.2 1.0 O A:HOH461 4.8 24.5 1.0 HD2 A:PHE16 4.9 10.9 1.0 OG A:SER124 5.0 11.1 1.0

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