Chlorine in PDB 7fxc: Crystal Structure of Human FABP4 in Complex with 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One

The structure of Crystal Structure of Human FABP4 in Complex with 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One, PDB code: 7fxc was solved by A.Ehler, J.Benz, U.Obst, A.Albrecht-Harry, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.79 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.147, 53.833, 75.311, 90, 90, 90
R / Rfree (%)	13.5 / 15.3

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

Chlorine binding site 1 out of 4 in the Crystal Structure of Human FABP4 in Complex with 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One


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 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:13.2 occ:0.50 CL18 A:R80203 0.0 13.2 0.5 CL18 A:R80203 0.1 14.1 0.5 C14 A:R80203 1.7 12.4 0.5 C14 A:R80203 1.8 13.9 0.5 C11 A:R80203 2.7 13.0 0.5 C17 A:R80203 2.7 12.6 0.5 C11 A:R80203 2.7 12.8 0.5 C17 A:R80203 2.9 12.0 0.5 CL19 A:R80203 3.2 12.4 0.5 CL19 A:R80203 3.4 16.1 0.5 OD1 A:ASP76 3.5 11.0 1.0 NH2 A:ARG78 3.6 9.8 1.0 CG A:ASP76 3.6 11.4 1.0 CG2 A:VAL25 3.7 10.3 1.0 OD2 A:ASP76 3.9 12.0 1.0 C15 A:R80203 4.0 13.7 0.5 C5 A:R80203 4.0 10.6 0.5 CG A:MET20 4.1 8.7 1.0 C5 A:R80203 4.1 13.5 0.5 C15 A:R80203 4.1 13.3 0.5 CG1 A:VAL23 4.2 12.9 1.0 CE2 A:TYR19 4.3 8.4 1.0 CB A:ASP76 4.3 11.8 1.0 O A:HOH389 4.3 11.0 1.0 CZ A:ARG78 4.5 9.6 1.0 C12 A:R80203 4.5 11.2 0.5 C12 A:R80203 4.6 13.2 0.5 CB A:VAL23 4.7 11.5 1.0 NE A:ARG78 4.7 10.4 1.0 CA A:MET20 4.8 7.9 1.0 CB A:MET20 4.8 8.4 1.0 CD2 A:TYR19 4.8 8.0 1.0 SD A:MET20 4.8 10.0 1.0 CG2 A:VAL23 4.8 12.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human FABP4 in Complex with 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One


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 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:14.1 occ:0.50 CL18 A:R80203 0.0 14.1 0.5 CL18 A:R80203 0.1 13.2 0.5 C14 A:R80203 1.6 12.4 0.5 C14 A:R80203 1.7 13.9 0.5 C11 A:R80203 2.7 13.0 0.5 C17 A:R80203 2.7 12.6 0.5 C11 A:R80203 2.7 12.8 0.5 C17 A:R80203 2.8 12.0 0.5 CL19 A:R80203 3.1 12.4 0.5 CL19 A:R80203 3.3 16.1 0.5 OD1 A:ASP76 3.4 11.0 1.0 NH2 A:ARG78 3.6 9.8 1.0 CG A:ASP76 3.6 11.4 1.0 CG2 A:VAL25 3.7 10.3 1.0 OD2 A:ASP76 3.8 12.0 1.0 C15 A:R80203 3.9 13.7 0.5 C5 A:R80203 4.0 10.6 0.5 C5 A:R80203 4.1 13.5 0.5 CG A:MET20 4.1 8.7 1.0 C15 A:R80203 4.1 13.3 0.5 CB A:ASP76 4.3 11.8 1.0 CG1 A:VAL23 4.3 12.9 1.0 CE2 A:TYR19 4.3 8.4 1.0 O A:HOH389 4.3 11.0 1.0 C12 A:R80203 4.5 11.2 0.5 CZ A:ARG78 4.5 9.6 1.0 C12 A:R80203 4.6 13.2 0.5 NE A:ARG78 4.7 10.4 1.0 CB A:VAL23 4.7 11.5 1.0 CB A:MET20 4.8 8.4 1.0 CA A:MET20 4.8 7.9 1.0 SD A:MET20 4.8 10.0 1.0 CD2 A:TYR19 4.9 8.0 1.0 CG2 A:VAL23 4.9 12.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human FABP4 in Complex with 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One


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 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:12.4 occ:0.50 CL19 A:R80203 0.0 12.4 0.5 CL19 A:R80203 1.1 16.1 0.5 C17 A:R80203 1.7 12.6 0.5 C17 A:R80203 2.5 12.0 0.5 C15 A:R80203 2.7 13.7 0.5 C14 A:R80203 2.7 12.4 0.5 C14 A:R80203 3.1 13.9 0.5 CL18 A:R80203 3.1 14.1 0.5 CL18 A:R80203 3.2 13.2 0.5 SD A:MET20 3.2 10.0 1.0 CB A:ASP76 3.6 11.8 1.0 C15 A:R80203 3.7 13.3 0.5 CG2 A:VAL25 3.8 10.3 1.0 CG A:MET20 3.8 8.7 1.0 CG1 A:VAL25 3.8 10.4 1.0 CB A:ALA33 3.8 10.7 1.0 C12 A:R80203 4.0 11.2 0.5 C11 A:R80203 4.0 13.0 0.5 CG A:ASP76 4.1 11.4 1.0 CG2 A:THR29 4.2 12.3 1.0 CB A:VAL25 4.4 9.0 1.0 OD1 A:ASP76 4.4 11.0 1.0 C5 A:R80203 4.5 10.6 0.5 C11 A:R80203 4.5 12.8 0.5 CA A:ASP76 4.6 11.6 1.0 CB A:MET20 4.7 8.4 1.0 CE2 A:PHE57 4.7 17.4 1.0 N A:ASP76 4.7 11.6 1.0 OD2 A:ASP76 4.7 12.0 1.0 C12 A:R80203 4.9 13.2 0.5 O A:THR29 5.0 9.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human FABP4 in Complex with 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One


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 6-[(3,4- Dichlorophenyl)Methyl]-5-Methyl-1,1-Dioxo-1,2,6-Thiadiazin-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:16.1 occ:0.50 CL19 A:R80203 0.0 16.1 0.5 C17 A:R80203 1.0 12.6 0.5 CL19 A:R80203 1.1 12.4 0.5 C15 A:R80203 1.6 13.7 0.5 C17 A:R80203 1.7 12.0 0.5 C14 A:R80203 2.3 12.4 0.5 C15 A:R80203 2.6 13.3 0.5 C14 A:R80203 2.7 13.9 0.5 C12 A:R80203 2.9 11.2 0.5 CL18 A:R80203 3.3 14.1 0.5 C11 A:R80203 3.3 13.0 0.5 CL18 A:R80203 3.4 13.2 0.5 C5 A:R80203 3.6 10.6 0.5 CB A:ALA33 3.6 10.7 1.0 SD A:MET20 3.7 10.0 1.0 C12 A:R80203 3.9 13.2 0.5 CB A:ASP76 3.9 11.8 1.0 C11 A:R80203 4.0 12.8 0.5 CE2 A:PHE57 4.1 17.4 1.0 CG A:MET20 4.3 8.7 1.0 CG A:ASP76 4.4 11.4 1.0 OD1 A:ASP76 4.4 11.0 1.0 N A:ASP76 4.4 11.6 1.0 C5 A:R80203 4.5 13.5 0.5 CA A:ASP76 4.6 11.6 1.0 O A:HOH433 4.6 16.4 1.0 CB A:ALA75 4.7 11.2 1.0 CZ A:PHE16 4.7 12.0 1.0 CG2 A:THR29 4.7 12.3 1.0 CZ A:PHE57 4.8 17.5 1.0 CG2 A:VAL25 4.8 10.3 1.0 CD2 A:PHE57 4.8 16.1 1.0 CE2 A:PHE16 4.8 10.5 1.0 CG1 A:VAL25 4.9 10.4 1.0 C A:ALA75 4.9 11.4 1.0

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