Chlorine in PDB 7fyb: Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S,4R)-2-[(3- Chlorobenzoyl)Amino]-4-Phenoxycyclohexane-1-Carboxylic Acid

The structure of Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S,4R)-2-[(3- Chlorobenzoyl)Amino]-4-Phenoxycyclohexane-1-Carboxylic Acid, PDB code: 7fyb was solved by A.Ehler, J.Benz, U.Obst, B.Buettelmann, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.57 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.564, 53.666, 74.652, 90, 90, 90
R / Rfree (%)	15 / 18.2

The binding sites of Chlorine atom in the Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S,4R)-2-[(3- Chlorobenzoyl)Amino]-4-Phenoxycyclohexane-1-Carboxylic Acid (pdb code 7fyb). 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 Rac-(1R,2S,4R)-2-[(3- Chlorobenzoyl)Amino]-4-Phenoxycyclohexane-1-Carboxylic Acid, PDB code: 7fyb:
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 Rac-(1R,2S,4R)-2-[(3- Chlorobenzoyl)Amino]-4-Phenoxycyclohexane-1-Carboxylic 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 Rac-(1R,2S,4R)-2-[(3- Chlorobenzoyl)Amino]-4-Phenoxycyclohexane-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:15.9 occ:0.70 CL26 A:VIY204 0.0 15.9 0.7 CL26 A:VIY204 0.0 15.2 0.3 C15 A:VIY204 1.7 13.1 0.7 C15 A:VIY204 1.7 12.3 0.3 C14 A:VIY204 2.7 12.7 0.7 C14 A:VIY204 2.7 12.5 0.3 C16 A:VIY204 2.7 13.9 0.3 C16 A:VIY204 2.7 14.1 0.7 H38 A:VIY204 2.8 13.2 0.7 H38 A:VIY204 2.8 12.8 0.3 H39 A:VIY204 2.8 14.2 0.3 H39 A:VIY204 2.8 14.5 0.7 HB3 A:ALA36 2.9 13.1 1.0 O A:ALA33 3.2 10.3 1.0 HB1 A:ALA33 3.3 10.1 1.0 HD2 A:PHE57 3.4 16.3 1.0 HG3 A:PRO38 3.5 16.9 1.0 HA A:ALA33 3.6 9.3 1.0 CB A:ALA36 3.7 13.2 1.0 O A:HOH332 3.7 12.2 1.0 HH22 A:ARG126 3.7 13.4 1.0 HB2 A:ALA36 3.8 12.6 1.0 HE2 A:PHE16 3.9 14.8 1.0 HB1 A:ALA36 3.9 12.2 1.0 HG2 A:PRO38 4.0 16.6 1.0 C12 A:VIY204 4.0 12.2 0.7 C12 A:VIY204 4.0 12.4 0.3 C A:ALA33 4.0 9.3 1.0 C17 A:VIY204 4.0 14.1 0.3 CB A:ALA33 4.1 10.2 1.0 C17 A:VIY204 4.1 14.5 0.7 CA A:ALA33 4.1 9.3 1.0 CD2 A:PHE57 4.1 16.6 1.0 HH21 A:ARG126 4.1 13.2 1.0 NH2 A:ARG126 4.2 13.7 1.0 CG A:PRO38 4.2 18.2 1.0 HB3 A:PHE57 4.3 15.0 1.0 HD3 A:PRO38 4.3 11.8 1.0 HE2 A:PHE57 4.4 18.8 1.0 HB2 A:ALA33 4.5 10.1 1.0 HZ A:PHE16 4.5 13.0 1.0 C18 A:VIY204 4.5 14.6 0.7 C18 A:VIY204 4.5 14.3 0.3 H43 A:VIY204 4.5 14.7 0.7 HB1 A:ALA75 4.5 18.5 1.0 CE2 A:PHE16 4.6 15.8 1.0 H A:ALA36 4.6 10.3 1.0 H37 A:VIY204 4.6 13.7 0.3 CE2 A:PHE57 4.7 20.2 1.0 H42 A:VIY204 4.7 14.3 0.7 H37 A:VIY204 4.8 13.4 0.7 HB3 A:ALA33 4.8 10.3 1.0 H40 A:VIY204 4.8 14.4 0.3 CD A:PRO38 4.8 11.8 1.0 H40 A:VIY204 4.8 14.7 0.7 CA A:ALA36 4.9 11.3 1.0 HB3 A:ALA75 4.9 19.1 1.0 CG A:PHE57 4.9 15.6 1.0 CZ A:PHE16 5.0 15.8 1.0 OG A:SER55 5.0 12.8 1.0 HG A:SER55 5.0 13.1 1.0 CB A:PHE57 5.0 14.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human FABP4 in Complex with Rac-(1R,2S,4R)-2-[(3- Chlorobenzoyl)Amino]-4-Phenoxycyclohexane-1-Carboxylic 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 Rac-(1R,2S,4R)-2-[(3- Chlorobenzoyl)Amino]-4-Phenoxycyclohexane-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:15.2 occ:0.30 CL26 A:VIY204 0.0 15.2 0.3 CL26 A:VIY204 0.0 15.9 0.7 C15 A:VIY204 1.7 13.1 0.7 C15 A:VIY204 1.7 12.3 0.3 C14 A:VIY204 2.7 12.7 0.7 C14 A:VIY204 2.7 12.5 0.3 C16 A:VIY204 2.7 13.9 0.3 C16 A:VIY204 2.7 14.1 0.7 H38 A:VIY204 2.8 13.2 0.7 H38 A:VIY204 2.8 12.8 0.3 H39 A:VIY204 2.8 14.2 0.3 H39 A:VIY204 2.8 14.5 0.7 HB3 A:ALA36 2.9 13.1 1.0 O A:ALA33 3.2 10.3 1.0 HB1 A:ALA33 3.3 10.1 1.0 HD2 A:PHE57 3.4 16.3 1.0 HG3 A:PRO38 3.5 16.9 1.0 HA A:ALA33 3.6 9.3 1.0 CB A:ALA36 3.7 13.2 1.0 O A:HOH332 3.7 12.2 1.0 HH22 A:ARG126 3.7 13.4 1.0 HB2 A:ALA36 3.8 12.6 1.0 HE2 A:PHE16 3.9 14.8 1.0 HB1 A:ALA36 3.9 12.2 1.0 HG2 A:PRO38 4.0 16.6 1.0 C12 A:VIY204 4.0 12.2 0.7 C12 A:VIY204 4.0 12.4 0.3 C A:ALA33 4.0 9.3 1.0 C17 A:VIY204 4.0 14.1 0.3 C17 A:VIY204 4.1 14.5 0.7 CB A:ALA33 4.1 10.2 1.0 CA A:ALA33 4.1 9.3 1.0 CD2 A:PHE57 4.1 16.6 1.0 HH21 A:ARG126 4.1 13.2 1.0 NH2 A:ARG126 4.2 13.7 1.0 CG A:PRO38 4.2 18.2 1.0 HB3 A:PHE57 4.3 15.0 1.0 HD3 A:PRO38 4.3 11.8 1.0 HE2 A:PHE57 4.4 18.8 1.0 HB2 A:ALA33 4.5 10.1 1.0 HZ A:PHE16 4.5 13.0 1.0 C18 A:VIY204 4.5 14.6 0.7 C18 A:VIY204 4.5 14.3 0.3 H43 A:VIY204 4.5 14.7 0.7 HB1 A:ALA75 4.5 18.5 1.0 CE2 A:PHE16 4.6 15.8 1.0 H A:ALA36 4.6 10.3 1.0 H37 A:VIY204 4.6 13.7 0.3 CE2 A:PHE57 4.7 20.2 1.0 H42 A:VIY204 4.7 14.3 0.7 H37 A:VIY204 4.8 13.4 0.7 HB3 A:ALA33 4.8 10.3 1.0 H40 A:VIY204 4.8 14.4 0.3 CD A:PRO38 4.8 11.8 1.0 H40 A:VIY204 4.8 14.7 0.7 CA A:ALA36 4.9 11.3 1.0 HB3 A:ALA75 4.9 19.1 1.0 CG A:PHE57 4.9 15.6 1.0 CZ A:PHE16 5.0 15.8 1.0 OG A:SER55 5.0 12.8 1.0 HG A:SER55 5.0 13.1 1.0 CB A:PHE57 5.0 14.7 1.0

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