Chlorine in PDB 7fyr: Crystal Structure of Human FABP4 in Complex with 5-(3,4- Dichlorophenyl)-5-Methyl-2-Sulfanylidene-1,3-Diazinane-4,6-Dione

The structure of Crystal Structure of Human FABP4 in Complex with 5-(3,4- Dichlorophenyl)-5-Methyl-2-Sulfanylidene-1,3-Diazinane-4,6-Dione, PDB code: 7fyr was solved by A.Ehler, J.Benz, U.Obst, J.Borgulya, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.73 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.513, 53.769, 75.09, 90, 90, 90
R / Rfree (%)	14.9 / 18.4

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

Chlorine binding site 1 out of 2 in the Crystal Structure of Human FABP4 in Complex with 5-(3,4- Dichlorophenyl)-5-Methyl-2-Sulfanylidene-1,3-Diazinane-4,6-Dione


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 5-(3,4- Dichlorophenyl)-5-Methyl-2-Sulfanylidene-1,3-Diazinane-4,6-Dione within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:20.4 occ:1.00 CL16 A:W9F201 0.0 20.4 1.0 C12 A:W9F201 1.7 14.9 1.0 C06 A:W9F201 2.7 15.9 1.0 H22 A:W9F201 2.7 16.2 1.0 C15 A:W9F201 2.7 16.5 1.0 HB3 A:ASP76 3.1 14.5 1.0 HB1 A:ALA33 3.2 10.5 1.0 CL18 A:W9F201 3.2 17.3 1.0 HB3 A:ALA75 3.5 16.7 1.0 HB2 A:ALA33 3.7 10.5 1.0 CB A:ALA33 3.7 10.7 1.0 HE2 A:PHE57 3.8 19.6 1.0 HB3 A:ALA33 3.8 10.5 1.0 HZ A:PHE16 3.8 13.1 1.0 SD A:MET20 3.9 10.6 1.0 C02 A:W9F201 4.0 16.3 1.0 C13 A:W9F201 4.0 16.1 1.0 CB A:ASP76 4.0 14.3 1.0 HG21 A:VAL25 4.0 10.2 1.0 HG2 A:MET20 4.0 9.2 1.0 H A:ASP76 4.0 13.9 1.0 N A:ASP76 4.2 14.3 1.0 HG22 A:THR29 4.2 11.5 1.0 OD1 A:ASP76 4.3 12.2 1.0 HG11 A:VAL25 4.3 9.6 1.0 CB A:ALA75 4.4 16.6 1.0 HE2 A:PHE16 4.4 13.0 1.0 CG A:ASP76 4.4 12.1 1.0 HB1 A:ALA75 4.5 16.0 1.0 C07 A:W9F201 4.5 14.8 1.0 CZ A:PHE16 4.5 14.2 1.0 CE2 A:PHE57 4.5 21.1 1.0 CG A:MET20 4.6 9.4 1.0 O A:HOH359 4.6 18.5 1.0 CA A:ASP76 4.6 15.3 1.0 HB2 A:ASP76 4.6 14.4 1.0 HA A:ASP76 4.6 15.3 1.0 C A:ALA75 4.7 14.6 1.0 H26 A:W9F201 4.8 15.8 1.0 CE2 A:PHE16 4.8 13.2 1.0 HG23 A:THR29 4.9 11.7 1.0 CG2 A:THR29 4.9 12.1 1.0 CG2 A:VAL25 5.0 10.5 1.0 HG21 A:THR29 5.0 12.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human FABP4 in Complex with 5-(3,4- Dichlorophenyl)-5-Methyl-2-Sulfanylidene-1,3-Diazinane-4,6-Dione


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 5-(3,4- Dichlorophenyl)-5-Methyl-2-Sulfanylidene-1,3-Diazinane-4,6-Dione within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:17.3 occ:1.00 CL18 A:W9F201 0.0 17.3 1.0 C15 A:W9F201 1.7 16.5 1.0 C13 A:W9F201 2.6 16.1 1.0 C12 A:W9F201 2.7 14.9 1.0 H26 A:W9F201 2.8 15.8 1.0 HG2 A:MET20 3.1 9.2 1.0 HH21 A:ARG78 3.1 10.5 1.0 CL16 A:W9F201 3.2 20.4 1.0 HG21 A:VAL25 3.3 10.2 1.0 HE2 A:TYR19 3.4 8.0 1.0 OD1 A:ASP76 3.6 12.2 1.0 NH2 A:ARG78 3.7 10.6 1.0 HH22 A:ARG78 3.7 10.7 1.0 HG11 A:VAL23 3.8 12.6 1.0 CG A:ASP76 3.9 12.1 1.0 C07 A:W9F201 4.0 14.8 1.0 HG23 A:VAL25 4.0 10.4 1.0 CG2 A:VAL25 4.0 10.5 1.0 HB3 A:ASP76 4.0 14.5 1.0 CG A:MET20 4.0 9.4 1.0 C06 A:W9F201 4.0 15.9 1.0 HZ A:PHE16 4.2 13.1 1.0 HG22 A:VAL25 4.2 10.6 1.0 HG21 A:VAL23 4.2 11.7 1.0 HA A:MET20 4.2 8.4 1.0 CE2 A:TYR19 4.2 8.5 1.0 OD2 A:ASP76 4.2 12.6 1.0 O A:HOH346 4.3 11.0 1.0 HE A:ARG78 4.4 11.3 1.0 HD2 A:TYR19 4.4 8.5 1.0 HG3 A:MET20 4.4 9.4 1.0 CB A:ASP76 4.5 14.3 1.0 C02 A:W9F201 4.6 16.3 1.0 HB A:VAL23 4.6 12.0 1.0 CG1 A:VAL23 4.6 13.3 1.0 HG12 A:VAL23 4.7 13.0 1.0 HE1 A:PHE16 4.7 13.3 1.0 H23 A:W9F201 4.7 15.6 1.0 SD A:MET20 4.7 10.6 1.0 CZ A:ARG78 4.7 10.8 1.0 CZ A:PHE16 4.7 14.2 1.0 CD2 A:TYR19 4.7 9.0 1.0 H22 A:W9F201 4.8 16.2 1.0 H A:ASP76 4.8 13.9 1.0 CB A:MET20 4.9 8.9 1.0 HB3 A:MET20 4.9 9.0 1.0 CE1 A:PHE16 5.0 13.9 1.0 CA A:MET20 5.0 8.3 1.0 CB A:VAL23 5.0 11.5 1.0 CG2 A:VAL23 5.0 12.8 1.0

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