Chlorine in PDB 5edc: Human FABP4 in Complex with 6-Chloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid at 1.29A

The structure of Human FABP4 in Complex with 6-Chloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid at 1.29A, PDB code: 5edc was solved by M.G.Rudolph, A.Ehler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.51 / 1.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.414, 53.600, 74.488, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 18.9

The binding sites of Chlorine atom in the Human FABP4 in Complex with 6-Chloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid at 1.29A (pdb code 5edc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human FABP4 in Complex with 6-Chloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid at 1.29A, PDB code: 5edc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human FABP4 in Complex with 6-Chloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid at 1.29A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human FABP4 in Complex with 6-Chloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid at 1.29A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:26.5 occ:0.50 CL1 A:5M7201 0.0 26.5 0.5 CL1 A:5M7201 0.0 26.5 0.5 C8 A:5M7201 1.7 22.8 0.5 C8 A:5M7201 1.7 22.8 0.5 C7 A:5M7201 2.7 23.5 0.5 C7 A:5M7201 2.7 23.5 0.5 C9 A:5M7201 2.7 24.1 0.5 C9 A:5M7201 2.7 24.1 0.5 CB A:ALA33 3.5 17.0 1.0 CB A:ASP76 3.5 21.1 1.0 CG2 A:THR29 3.7 20.2 1.0 SD A:MET20 3.7 17.2 1.0 C6 A:5M7201 4.0 22.7 0.5 C6 A:5M7201 4.0 22.6 0.5 C10 A:5M7201 4.0 23.7 0.5 C10 A:5M7201 4.0 23.7 0.5 CE2 A:PHE57 4.0 27.6 1.0 CG1 A:VAL25 4.1 16.5 1.0 N A:ASP76 4.2 21.7 1.0 CA A:ASP76 4.2 21.0 1.0 CG A:ASP76 4.3 21.3 1.0 CZ A:PHE57 4.4 28.4 1.0 CG2 A:VAL25 4.4 17.7 1.0 OD1 A:ASP76 4.5 20.7 1.0 C5 A:5M7201 4.5 26.1 0.5 C5 A:5M7201 4.5 26.1 0.5 O A:THR29 4.6 16.6 1.0 C A:ALA75 4.6 22.3 1.0 CB A:ALA75 4.7 21.2 1.0 CG A:MET20 4.7 14.8 1.0 CB A:VAL25 4.9 14.7 1.0 CA A:ALA33 5.0 16.2 1.0 O A:ALA75 5.0 24.1 1.0

Chlorine binding site 2 out of 2 in the Human FABP4 in Complex with 6-Chloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid at 1.29A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human FABP4 in Complex with 6-Chloro-4-Phenyl-2-Piperidin-1-Yl- Quinoline-3-Carboxylic Acid at 1.29A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:26.5 occ:0.50 CL1 A:5M7201 0.0 26.5 0.5 CL1 A:5M7201 0.0 26.5 0.5 C8 A:5M7201 1.7 22.8 0.5 C8 A:5M7201 1.7 22.8 0.5 C7 A:5M7201 2.7 23.5 0.5 C7 A:5M7201 2.7 23.5 0.5 C9 A:5M7201 2.7 24.1 0.5 C9 A:5M7201 2.7 24.1 0.5 CB A:ALA33 3.5 17.0 1.0 CB A:ASP76 3.5 21.1 1.0 CG2 A:THR29 3.7 20.2 1.0 SD A:MET20 3.7 17.2 1.0 C6 A:5M7201 4.0 22.7 0.5 C6 A:5M7201 4.0 22.6 0.5 C10 A:5M7201 4.0 23.7 0.5 C10 A:5M7201 4.0 23.7 0.5 CE2 A:PHE57 4.0 27.6 1.0 CG1 A:VAL25 4.1 16.5 1.0 N A:ASP76 4.2 21.7 1.0 CA A:ASP76 4.2 21.0 1.0 CG A:ASP76 4.3 21.3 1.0 CZ A:PHE57 4.4 28.4 1.0 CG2 A:VAL25 4.4 17.7 1.0 OD1 A:ASP76 4.5 20.7 1.0 C5 A:5M7201 4.5 26.1 0.5 C5 A:5M7201 4.5 26.1 0.5 O A:THR29 4.6 16.6 1.0 C A:ALA75 4.6 22.3 1.0 CB A:ALA75 4.7 21.2 1.0 CG A:MET20 4.7 14.8 1.0 CB A:VAL25 4.9 14.7 1.0 CA A:ALA33 5.0 16.2 1.0 O A:ALA75 5.0 24.1 1.0

B.Kuhn, W.Guba, J.Hert, D.Banner, C.Bissantz, S.Ceccarelli, W.Haap, M.Korner, A.Kuglstatter, C.Lerner, P.Mattei, W.Neidhart, E.Pinard, M.G.Rudolph, T.Schulz-Gasch, T.Woltering, M.Stahl. A Real-World Perspective on Molecular Design. J.Med.Chem. V. 59 4087 2016.
ISSN: ISSN 0022-2623
PubMed: 26878596
DOI: 10.1021/ACS.JMEDCHEM.5B01875