Chlorine in PDB 7fxb: Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid

The structure of Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid, PDB code: 7fxb was solved by A.Ehler, J.Benz, U.Obst, R.Wain, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.48 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.299, 53.763, 74.951, 90, 90, 90
R / Rfree (%)	13 / 16.3

The binding sites of Chlorine atom in the Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid (pdb code 7fxb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid, PDB code: 7fxb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid


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-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:16.2 occ:1.00 CL12 A:QZI203 0.0 16.2 1.0 C9 A:QZI203 1.7 14.8 1.0 C8 A:QZI203 2.7 14.6 1.0 C11 A:QZI203 2.7 13.1 1.0 O3 A:QZI203 3.0 15.0 1.0 HH21 A:ARG126 3.1 14.4 0.5 HH21 A:ARG126 3.1 14.6 0.5 CL16 A:QZI203 3.2 23.2 1.0 C2 A:QZI203 3.3 15.7 1.0 O6 A:QZI203 3.4 16.9 1.0 H21 A:QZI203 3.4 15.8 1.0 O A:HOH348 3.5 14.6 1.0 C1 A:QZI203 3.5 15.8 1.0 HG3 A:PRO38 3.6 14.8 1.0 O A:HOH347 3.6 21.4 1.0 NH2 A:ARG126 3.7 14.5 0.5 O7 A:QZI203 3.7 15.7 1.0 O A:HOH383 3.7 15.9 1.0 NH2 A:ARG126 3.7 15.0 0.5 HH22 A:ARG126 3.8 14.3 0.5 O A:HOH422 3.8 23.2 1.0 O A:HOH325 3.8 18.6 1.0 C10 A:QZI203 3.9 15.4 1.0 HG2 A:PRO38 3.9 13.9 1.0 HH22 A:ARG126 4.0 14.4 0.5 C15 A:QZI203 4.0 13.1 1.0 HG A:SER53 4.0 14.7 1.0 C4 A:QZI203 4.0 16.2 1.0 CG A:PRO38 4.2 16.0 1.0 OG A:SER53 4.2 15.9 1.0 O A:HOH356 4.2 18.1 1.0 HH A:TYR128 4.4 12.5 1.0 HZ A:PHE16 4.5 11.7 1.0 C13 A:QZI203 4.5 15.8 1.0 HE A:ARG126 4.5 14.6 0.5 H19 A:QZI203 4.6 16.2 1.0 CZ A:ARG126 4.7 14.9 0.5 OH A:TYR128 4.7 13.4 1.0 CZ A:ARG126 4.8 14.2 0.5 HB2 A:ALA75 4.8 12.1 1.0 H20 A:QZI203 4.8 16.0 1.0 HE A:ARG126 4.8 13.0 0.5 HB3 A:ALA75 4.9 12.3 1.0 NE A:ARG126 4.9 15.3 0.5 HB3 A:PRO38 4.9 12.2 1.0 C5 A:QZI203 4.9 16.1 1.0 HB2 A:SER53 5.0 12.9 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid


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-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:19.2 occ:1.00 CL14 A:QZI203 0.0 19.2 1.0 C10 A:QZI203 1.7 15.4 1.0 C13 A:QZI203 2.6 15.8 1.0 H19 A:QZI203 2.6 16.2 1.0 C8 A:QZI203 2.7 14.6 1.0 H22 A:QZI203 2.9 16.4 1.0 O3 A:QZI203 2.9 15.0 1.0 CL17 A:QZI203 3.0 20.5 1.0 O A:HOH370 3.1 12.7 1.0 HE2 A:TYR19 3.2 7.7 1.0 O A:HOH438 3.3 18.9 1.0 C4 A:QZI203 3.5 16.2 1.0 C1 A:QZI203 3.6 15.8 1.0 C5 A:QZI203 3.7 16.1 1.0 HD13 A:ILE104 3.7 12.5 1.0 HD11 A:ILE104 3.9 12.6 1.0 HE1 A:PHE16 3.9 13.8 1.0 H21 A:QZI203 3.9 15.8 1.0 C15 A:QZI203 3.9 13.1 1.0 C9 A:QZI203 4.0 14.8 1.0 HG A:CYS117 4.0 13.3 1.0 CE2 A:TYR19 4.0 8.2 1.0 HH22 A:ARG78 4.1 10.3 1.0 CD1 A:ILE104 4.2 13.8 1.0 H24 A:QZI203 4.3 16.6 1.0 H20 A:QZI203 4.3 16.0 1.0 HZ A:PHE16 4.4 11.7 1.0 OH A:TYR19 4.4 8.9 1.0 C11 A:QZI203 4.4 13.1 1.0 H23 A:QZI203 4.4 15.2 1.0 HG12 A:ILE104 4.5 9.9 1.0 HH21 A:ARG78 4.6 10.4 1.0 NH2 A:ARG78 4.7 10.6 1.0 CE1 A:PHE16 4.7 14.9 1.0 SG A:CYS117 4.7 15.4 1.0 O A:HOH429 4.7 25.8 1.0 CZ A:TYR19 4.7 7.6 1.0 O A:HOH423 4.9 16.6 1.0 CZ A:PHE16 4.9 14.2 1.0 HH A:TYR19 4.9 8.5 1.0 CG1 A:ILE104 5.0 9.6 1.0 HB3 A:CYS117 5.0 8.4 1.0 HD2 A:TYR19 5.0 7.5 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid


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-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:23.2 occ:1.00 CL16 A:QZI203 0.0 23.2 1.0 C11 A:QZI203 1.6 13.1 1.0 C15 A:QZI203 2.5 13.1 1.0 C9 A:QZI203 2.6 14.8 1.0 CL18 A:QZI203 2.9 19.3 1.0 O A:HOH347 2.9 21.4 1.0 HD2 A:PHE57 3.0 14.6 1.0 HB1 A:ALA33 3.0 10.0 1.0 CL12 A:QZI203 3.2 16.2 1.0 HB3 A:ALA75 3.3 12.3 1.0 O A:HOH422 3.4 23.2 1.0 HE2 A:PHE57 3.5 16.3 1.0 HB1 A:ALA75 3.5 11.8 1.0 CD2 A:PHE57 3.7 15.1 1.0 CB A:ALA75 3.8 12.3 1.0 C13 A:QZI203 3.8 15.8 1.0 HZ A:PHE16 3.8 11.7 1.0 CB A:ALA33 3.9 10.4 1.0 C8 A:QZI203 3.9 14.6 1.0 CE2 A:PHE57 4.0 17.6 1.0 HB2 A:ALA75 4.0 12.1 1.0 HB2 A:ALA33 4.1 10.1 1.0 O A:HOH348 4.1 14.6 1.0 HE2 A:PHE16 4.2 11.8 1.0 HA A:ALA33 4.2 8.9 1.0 C10 A:QZI203 4.3 15.4 1.0 HB3 A:ALA33 4.6 10.2 1.0 CA A:ALA33 4.6 9.7 1.0 CZ A:PHE16 4.6 14.2 1.0 O A:ALA33 4.6 10.5 1.0 HB3 A:PHE57 4.6 11.3 1.0 HG A:SER55 4.7 11.1 0.5 HH22 A:ARG126 4.8 14.3 0.5 CE2 A:PHE16 4.8 13.7 1.0 CG A:PHE57 4.9 11.9 1.0 HB3 A:ALA36 4.9 11.3 1.0 C A:ALA33 5.0 9.2 1.0 H21 A:QZI203 5.0 15.8 1.0 HH22 A:ARG126 5.0 14.4 0.5

Chlorine binding site 4 out of 5 in the Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:20.5 occ:1.00 CL17 A:QZI203 0.0 20.5 1.0 C13 A:QZI203 1.7 15.8 1.0 C15 A:QZI203 2.7 13.1 1.0 C10 A:QZI203 2.7 15.4 1.0 CL14 A:QZI203 3.0 19.2 1.0 CL18 A:QZI203 3.1 19.3 1.0 HH21 A:ARG78 3.3 10.4 1.0 HG2 A:MET20 3.4 8.5 1.0 OD1 A:ASP76 3.6 11.2 1.0 HE2 A:TYR19 3.6 7.7 1.0 HH22 A:ARG78 3.8 10.3 1.0 HZ A:PHE16 3.8 11.7 1.0 NH2 A:ARG78 3.8 10.6 1.0 C11 A:QZI203 3.9 13.1 1.0 HG21 A:VAL25 4.0 9.3 1.0 HB3 A:ASP76 4.0 11.3 1.0 C8 A:QZI203 4.0 14.6 1.0 CG A:ASP76 4.0 10.7 1.0 HE1 A:PHE16 4.2 13.8 1.0 O A:HOH370 4.3 12.7 1.0 CG A:MET20 4.3 8.9 1.0 CE2 A:TYR19 4.4 8.2 1.0 CZ A:PHE16 4.5 14.2 1.0 C9 A:QZI203 4.5 14.8 1.0 H A:ASP76 4.5 10.6 1.0 CB A:ASP76 4.6 11.4 1.0 OD2 A:ASP76 4.6 12.8 1.0 HG11 A:VAL23 4.6 12.5 1.0 HG3 A:MET20 4.6 8.7 1.0 H19 A:QZI203 4.6 16.2 1.0 HB3 A:ALA75 4.7 12.3 1.0 CE1 A:PHE16 4.7 14.9 1.0 HD2 A:TYR19 4.7 7.5 1.0 CG2 A:VAL25 4.7 9.8 1.0 SD A:MET20 4.8 10.0 1.0 HG23 A:VAL25 4.8 9.2 1.0 HA A:MET20 4.8 7.4 1.0 HE A:ARG78 4.8 10.3 1.0 HG21 A:VAL23 4.9 11.3 1.0 HG22 A:VAL25 4.9 9.6 1.0 HB A:THR74 5.0 9.2 1.0 O A:HOH438 5.0 18.9 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human FABP4 in Complex with 2-Methyl-2-(2,3,4,5, 6-Pentachlorophenoxy)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:19.3 occ:1.00 CL18 A:QZI203 0.0 19.3 1.0 C15 A:QZI203 1.7 13.1 1.0 C11 A:QZI203 2.6 13.1 1.0 C13 A:QZI203 2.7 15.8 1.0 CL16 A:QZI203 2.9 23.2 1.0 CL17 A:QZI203 3.1 20.5 1.0 HB3 A:ASP76 3.1 11.3 1.0 HB1 A:ALA33 3.1 10.0 1.0 HB3 A:ALA75 3.2 12.3 1.0 HE2 A:PHE57 3.3 16.3 1.0 HB2 A:ALA33 3.6 10.1 1.0 HZ A:PHE16 3.7 11.7 1.0 CB A:ALA33 3.7 10.4 1.0 HB3 A:ALA33 3.9 10.2 1.0 H A:ASP76 4.0 10.6 1.0 C9 A:QZI203 4.0 14.8 1.0 C10 A:QZI203 4.0 15.4 1.0 SD A:MET20 4.0 10.0 1.0 CB A:ASP76 4.0 11.4 1.0 CB A:ALA75 4.1 12.3 1.0 HB1 A:ALA75 4.1 11.8 1.0 CE2 A:PHE57 4.1 17.6 1.0 N A:ASP76 4.1 10.6 1.0 HG2 A:MET20 4.3 8.5 1.0 OD1 A:ASP76 4.4 11.2 1.0 CZ A:PHE16 4.4 14.2 1.0 HG21 A:VAL25 4.4 9.3 1.0 HG22 A:THR29 4.5 10.5 1.0 HD2 A:PHE57 4.5 14.6 1.0 C8 A:QZI203 4.5 14.6 1.0 HE2 A:PHE16 4.6 11.8 1.0 C A:ALA75 4.6 11.2 1.0 CG A:ASP76 4.6 10.7 1.0 CA A:ASP76 4.6 11.7 1.0 HA A:ASP76 4.6 11.8 1.0 HG11 A:VAL25 4.6 9.4 1.0 HB2 A:ASP76 4.7 11.7 1.0 HB2 A:ALA75 4.7 12.1 1.0 CD2 A:PHE57 4.7 15.1 1.0 CG A:MET20 4.8 8.9 1.0 CA A:ALA75 4.9 11.8 1.0 CE2 A:PHE16 4.9 13.7 1.0 HZ A:PHE57 4.9 16.0 1.0 CZ A:PHE57 5.0 16.9 1.0 HG23 A:THR29 5.0 10.0 1.0

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