Chlorine in PDB 5hz8: FABP4_3 in Complex with 6,8-Dichloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid

The structure of FABP4_3 in Complex with 6,8-Dichloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid, PDB code: 5hz8 was solved by A.Ehler, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.96 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.400, 55.768, 74.373, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 17.1

The binding sites of Chlorine atom in the FABP4_3 in Complex with 6,8-Dichloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid (pdb code 5hz8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the FABP4_3 in Complex with 6,8-Dichloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid, PDB code: 5hz8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the FABP4_3 in Complex with 6,8-Dichloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of FABP4_3 in Complex with 6,8-Dichloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:16.6 occ:1.00 CL1 A:65Z200 0.0 16.6 1.0 C9 A:65Z200 1.7 11.1 1.0 C8 A:65Z200 2.7 11.4 1.0 C12 A:65Z200 2.7 10.0 1.0 N13 A:65Z200 2.9 11.0 1.0 CD1 A:LEU24 3.5 11.8 1.0 O A:HOH376 3.5 12.1 1.0 NH2 A:ARG79 3.6 10.1 1.0 CE2 A:TYR20 3.8 10.1 1.0 OD1 A:ASP77 3.8 10.8 1.0 C7 A:65Z200 4.0 10.3 1.0 C11 A:65Z200 4.0 9.1 1.0 C14 A:65Z200 4.2 10.6 1.0 CG A:ASP77 4.4 10.1 1.0 O A:HOH477 4.4 19.4 1.0 CD2 A:TYR20 4.5 9.7 1.0 C2 A:65Z200 4.5 12.8 1.0 C10 A:65Z200 4.5 9.5 1.0 OH A:TYR20 4.6 10.6 1.0 OD2 A:ASP77 4.7 11.5 1.0 CZ A:ARG79 4.7 10.0 1.0 CZ A:TYR20 4.7 9.5 1.0 CE1 A:PHE17 4.8 11.2 1.0 CG A:MET21 4.9 9.6 1.0 CG A:LEU24 4.9 11.1 1.0 N1 A:65Z200 5.0 11.7 1.0

Chlorine binding site 2 out of 2 in the FABP4_3 in Complex with 6,8-Dichloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of FABP4_3 in Complex with 6,8-Dichloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:11.3 occ:1.00 CL2 A:65Z200 0.0 11.3 1.0 C7 A:65Z200 1.7 10.3 1.0 C10 A:65Z200 2.7 9.5 1.0 C8 A:65Z200 2.7 11.4 1.0 CG2 A:THR30 3.5 11.7 1.0 CB A:ALA34 3.6 10.8 1.0 SD A:MET21 3.8 10.7 1.0 CB A:ASP77 3.8 10.6 1.0 CE2 A:PHE58 3.9 16.7 1.0 C9 A:65Z200 4.0 11.1 1.0 C11 A:65Z200 4.0 9.1 1.0 CZ A:PHE58 4.1 15.7 1.0 CG1 A:VAL26 4.1 10.1 1.0 CA A:ASP77 4.2 10.9 1.0 N A:ASP77 4.2 10.7 1.0 C A:ALA76 4.5 11.2 1.0 C12 A:65Z200 4.5 10.0 1.0 O A:THR30 4.5 9.0 1.0 CG2 A:VAL26 4.6 10.5 1.0 O A:ALA76 4.6 14.1 1.0 CG A:ASP77 4.8 10.1 1.0 CG A:MET21 4.8 9.6 1.0 CB A:ALA76 4.8 12.7 1.0 CD2 A:PHE58 4.8 15.0 1.0 CB A:THR30 4.9 9.6 1.0

H.Kuhne, U.Obst-Sander, B.Kuhn, A.Conte, S.M.Ceccarelli, W.Neidhart, M.G.Rudolph, G.Ottaviani, R.Gasser, S.S.So, S.Li, X.Zhang, L.Gao, M.Myers. Design and Synthesis of Selective, Dual Fatty Acid Binding Protein 4 and 5 Inhibitors. Bioorg. Med. Chem. Lett. V. 26 5092 2016.
ISSN: ESSN 1464-3405
PubMed: 27658368
DOI: 10.1016/J.BMCL.2016.08.071