Chlorine in PDB 5hz9: Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid

The structure of Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid, PDB code: 5hz9 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)	47.19 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	186.827, 186.827, 114.204, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.9

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 19;

Binding sites:

The binding sites of Chlorine atom in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid (pdb code 5hz9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 19 binding sites of Chlorine where determined in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid, PDB code: 5hz9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-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 Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:59.7 occ:1.00 CL1 A:5M8204 0.0 59.7 1.0 C12 A:5M8204 1.7 47.1 1.0 C14 A:5M8204 2.7 51.1 1.0 C8 A:5M8204 2.7 43.5 1.0 SD A:MET21 3.5 49.5 1.0 CB A:ASP77 3.8 49.6 1.0 C11 A:5M8204 4.0 51.3 1.0 C3 A:5M8204 4.0 46.9 1.0 CG A:MET21 4.0 49.3 1.0 CE2 A:PHE58 4.1 47.6 1.0 CZ A:PHE58 4.1 46.4 1.0 CG2 A:VAL26 4.1 35.3 1.0 N A:ASP77 4.4 56.6 1.0 CA A:ASP77 4.5 53.0 1.0 CG A:ASP77 4.5 54.7 1.0 C6 A:5M8204 4.5 51.2 1.0 CB A:ALA34 4.5 45.0 1.0 CG1 A:VAL26 4.6 50.5 1.0 OD1 A:ASP77 4.7 54.2 1.0 CB A:ALA76 4.8 45.9 1.0 C A:ALA76 4.9 58.4 1.0 CZ A:PHE17 4.9 55.8 1.0 CB A:MET21 4.9 47.8 1.0 CB A:VAL26 4.9 45.3 1.0

Chlorine binding site 2 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-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 Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:83.4 occ:1.00 CL1 A:5M8205 0.0 83.4 1.0 C12 A:5M8205 1.7 90.8 1.0 C8 A:5M8205 2.7 94.7 1.0 C14 A:5M8205 2.7 85.9 1.0 SD E:MET36 3.5 66.1 1.0 CE E:MET36 3.6 45.8 1.0 C21 H:5M8204 3.6 88.2 1.0 C14 A:5M8206 3.8 97.7 1.0 C11 A:5M8205 4.0 87.1 1.0 C3 A:5M8205 4.0 95.3 1.0 C20 H:5M8204 4.0 93.9 1.0 CL1 G:5M8207 4.2 0.1 1.0 CG2 H:VAL33 4.2 42.0 1.0 C11 A:5M8206 4.3 0.9 1.0 CL1 G:5M8205 4.5 54.2 1.0 C14 G:5M8205 4.5 46.0 1.0 C6 A:5M8205 4.5 92.2 1.0 C12 A:5M8206 4.6 99.5 1.0 C19 H:5M8204 4.8 89.7 1.0 CL1 G:5M8206 4.8 93.5 1.0 CL1 A:5M8206 4.8 0.9 1.0 O E:HOH342 4.8 54.2 1.0 C20 G:5M8207 5.0 0.2 1.0

Chlorine binding site 3 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:0.9 occ:1.00 CL1 A:5M8206 0.0 0.9 1.0 C12 A:5M8206 1.7 99.5 1.0 C8 A:5M8206 2.7 0.0 1.0 C14 A:5M8206 2.7 97.7 1.0 C20 G:5M8207 3.1 0.2 1.0 C17 G:5M8207 3.5 0.4 1.0 C17 A:5M8205 3.5 86.0 1.0 C8 A:5M8205 3.7 94.7 1.0 C9 A:5M8205 3.9 94.0 1.0 CG2 G:VAL33 3.9 38.8 1.0 C11 A:5M8206 4.0 0.9 1.0 C3 A:5M8205 4.0 95.3 1.0 C3 A:5M8206 4.0 0.6 1.0 CL1 B:5M8205 4.1 0.9 1.0 C20 A:5M8205 4.1 85.9 1.0 C2 A:5M8205 4.1 97.4 1.0 C14 B:5M8205 4.2 0.8 1.0 C12 A:5M8205 4.3 90.8 1.0 C21 G:5M8207 4.3 0.5 1.0 C6 A:5M8206 4.5 0.5 1.0 CB G:ALA29 4.6 43.3 1.0 C12 B:5M8205 4.7 0.8 1.0 C18 A:5M8205 4.8 94.5 1.0 CL1 A:5M8205 4.8 83.4 1.0 C9 G:5M8207 4.9 1.0 1.0 C6 A:5M8205 4.9 92.2 1.0 C21 A:5M8205 4.9 87.4 1.0

Chlorine binding site 4 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:55.2 occ:1.00 CL1 B:5M8204 0.0 55.2 1.0 C12 B:5M8204 1.7 48.4 1.0 C8 B:5M8204 2.7 47.5 1.0 C14 B:5M8204 2.7 53.6 1.0 SD B:MET21 3.5 49.9 1.0 CB B:ASP77 3.7 42.5 1.0 CG B:MET21 3.8 35.9 1.0 C3 B:5M8204 4.0 50.8 1.0 C11 B:5M8204 4.0 50.7 1.0 CE2 B:PHE58 4.1 53.7 1.0 CZ B:PHE58 4.3 52.6 1.0 CG2 B:VAL26 4.3 43.7 1.0 CG B:ASP77 4.3 47.1 1.0 N B:ASP77 4.4 44.7 1.0 CB B:ALA34 4.4 42.5 1.0 CA B:ASP77 4.5 44.8 1.0 OD1 B:ASP77 4.5 47.1 1.0 C6 B:5M8204 4.5 54.4 1.0 CG1 B:VAL26 4.6 47.5 1.0 CZ B:PHE17 4.8 37.3 1.0 CB B:ALA76 4.8 42.8 1.0 C B:ALA76 4.9 48.1 1.0 CB B:MET21 5.0 35.7 1.0

Chlorine binding site 5 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl205 b:0.9 occ:1.00 CL1 B:5M8205 0.0 0.9 1.0 C12 B:5M8205 1.7 0.8 1.0 C8 B:5M8205 2.7 0.1 1.0 C14 B:5M8205 2.7 0.8 1.0 C8 A:5M8206 3.3 0.0 1.0 CB G:ALA29 3.7 43.3 1.0 C17 A:5M8206 3.7 95.8 1.0 C12 A:5M8206 3.9 99.5 1.0 C9 A:5M8206 3.9 97.2 1.0 C11 B:5M8205 3.9 0.7 1.0 C3 A:5M8206 4.0 0.6 1.0 C3 B:5M8205 4.0 0.8 1.0 CL1 A:5M8206 4.1 0.9 1.0 C20 A:5M8206 4.2 92.9 1.0 CA G:ALA29 4.2 41.5 1.0 C2 A:5M8206 4.2 0.6 1.0 CE1 G:PHE28 4.3 49.5 1.0 C6 B:5M8205 4.5 0.8 1.0 C18 A:5M8206 4.6 89.8 1.0 CD1 G:PHE28 4.6 49.0 1.0 C21 A:5M8206 4.8 91.4 1.0 C19 A:5M8206 4.9 90.1 1.0 C14 A:5M8206 4.9 97.7 1.0

Chlorine binding site 6 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:50.5 occ:1.00 CL1 C:5M8203 0.0 50.5 1.0 C12 C:5M8203 1.7 38.7 1.0 C14 C:5M8203 2.7 45.7 1.0 C8 C:5M8203 2.7 44.2 1.0 SD C:MET21 3.4 43.5 1.0 CB C:ASP77 3.9 34.7 1.0 C11 C:5M8203 4.0 45.4 1.0 C3 C:5M8203 4.0 47.8 1.0 CG C:MET21 4.1 44.6 1.0 CE2 C:PHE58 4.2 53.5 1.0 N C:ASP77 4.3 38.8 1.0 CZ C:PHE58 4.3 52.4 1.0 CA C:ASP77 4.3 38.4 1.0 CB C:ALA34 4.4 43.7 1.0 CG2 C:VAL26 4.5 39.6 1.0 C C:ALA76 4.5 44.2 1.0 C6 C:5M8203 4.5 45.1 1.0 CB C:ALA76 4.5 32.5 1.0 O C:ALA76 4.6 52.3 1.0 CG1 C:VAL26 4.6 46.3 1.0 CG C:ASP77 4.7 40.7 1.0 OD1 C:ASP77 4.9 40.9 1.0 CG2 C:THR30 5.0 63.6 1.0

Chlorine binding site 7 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl204 b:54.2 occ:1.00 CL1 C:5M8204 0.0 54.2 1.0 C12 C:5M8204 1.7 48.3 1.0 C8 C:5M8204 2.6 50.7 1.0 C14 C:5M8204 2.7 51.6 1.0 C3 E:5M8205 3.6 0.8 1.0 CL1 G:5M8205 3.7 54.2 1.0 C6 E:5M8205 3.8 0.3 1.0 C8 E:5M8205 3.8 0.7 1.0 C18 G:5M8207 3.9 0.1 1.0 C11 C:5M8204 3.9 53.5 1.0 C3 C:5M8204 4.0 58.0 1.0 C11 E:5M8205 4.1 0.2 1.0 C8 G:5M8205 4.1 51.7 1.0 C12 E:5M8205 4.1 0.5 1.0 C2 E:5M8205 4.1 0.7 1.0 C2 G:5M8207 4.2 0.2 1.0 C14 E:5M8205 4.2 0.3 1.0 C20 G:5M8205 4.3 40.3 1.0 O13 G:5M8207 4.3 0.1 1.0 N4 E:5M8205 4.3 1.0 1.0 C1 G:5M8207 4.3 0.6 1.0 C12 G:5M8205 4.4 45.2 1.0 C9 G:5M8207 4.4 1.0 1.0 C17 G:5M8205 4.4 36.0 1.0 C6 C:5M8204 4.5 60.6 1.0 C17 E:5M8205 4.5 0.2 1.0 C3 G:5M8207 4.6 0.9 1.0 C1 E:5M8205 4.6 0.0 1.0 C21 G:5M8205 4.6 41.0 1.0 C5 E:5M8205 4.7 0.5 1.0 C7 G:5M8207 4.7 0.1 1.0 C19 G:5M8207 4.8 0.3 1.0 C9 E:5M8205 4.8 0.9 1.0 C5 G:5M8207 4.8 0.5 1.0 C9 G:5M8205 4.9 48.0 1.0

Chlorine binding site 8 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl203 b:53.8 occ:1.00 CL1 D:5M8203 0.0 53.8 1.0 C12 D:5M8203 1.7 50.6 1.0 C14 D:5M8203 2.7 48.6 1.0 C8 D:5M8203 2.7 49.0 1.0 SD D:MET21 3.4 42.5 1.0 C11 D:5M8203 3.9 48.7 1.0 CB D:ASP77 4.0 43.1 1.0 C3 D:5M8203 4.0 49.1 1.0 CE2 D:PHE58 4.1 51.1 1.0 CG D:MET21 4.1 36.2 1.0 CZ D:PHE58 4.3 54.6 1.0 CB D:ALA34 4.4 37.3 1.0 N D:ASP77 4.4 42.1 1.0 CG1 D:VAL26 4.5 36.1 1.0 CA D:ASP77 4.5 42.1 1.0 CB D:ALA76 4.5 45.3 1.0 C6 D:5M8203 4.5 52.1 1.0 CG2 D:VAL26 4.5 35.9 1.0 C D:ALA76 4.6 49.3 1.0 CG D:ASP77 4.7 46.4 1.0 CG2 D:THR30 4.8 53.1 1.0 O D:ALA76 4.8 50.7 1.0 OD1 D:ASP77 4.9 47.4 1.0 CZ D:PHE17 4.9 38.2 1.0

Chlorine binding site 9 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl204 b:48.7 occ:1.00 CL1 E:5M8204 0.0 48.7 1.0 C12 E:5M8204 1.7 44.3 1.0 C8 E:5M8204 2.7 41.4 1.0 C14 E:5M8204 2.7 41.3 1.0 SD E:MET21 3.7 44.2 1.0 CB E:ASP77 3.7 37.0 1.0 CG2 E:THR30 3.9 36.3 1.0 CG1 E:VAL26 4.0 45.8 1.0 C11 E:5M8204 4.0 41.7 1.0 CB E:ALA34 4.0 36.5 1.0 C3 E:5M8204 4.0 42.9 1.0 CG2 E:VAL26 4.3 41.9 1.0 CA E:ASP77 4.4 33.7 1.0 N E:ASP77 4.5 42.0 1.0 C6 E:5M8204 4.5 44.9 1.0 CG E:MET21 4.6 42.8 1.0 CE2 E:PHE58 4.6 58.1 1.0 CG E:ASP77 4.7 42.2 1.0 CB E:VAL26 4.8 45.8 1.0 O E:THR30 4.8 45.9 1.0 CB E:ALA76 4.8 36.8 1.0 C E:ALA76 4.9 41.7 1.0

Chlorine binding site 10 out of 19 in the Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Human FABP3 in Complex with 6-Chloro-2-Methyl-4-Phenyl-Quinoline-3- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl205 b:0.3 occ:1.00 CL1 E:5M8205 0.0 0.3 1.0 C12 E:5M8205 1.7 0.5 1.0 C14 E:5M8205 2.6 0.3 1.0 C8 E:5M8205 2.7 0.7 1.0 O E:HOH324 3.0 56.4 1.0 CE E:MET36 3.1 45.8 1.0 CL1 G:5M8205 3.6 54.2 1.0 CG1 E:VAL33 3.6 36.6 1.0 O E:HOH342 3.7 54.2 1.0 C11 E:5M8205 3.9 0.2 1.0 C3 E:5M8205 4.0 0.8 1.0 SD E:MET36 4.3 66.1 1.0 CG2 E:VAL33 4.3 33.4 1.0 CB E:VAL33 4.5 38.4 1.0 C6 E:5M8205 4.5 0.3 1.0 CG E:MET36 4.6 56.6 1.0 C19 G:5M8207 4.7 0.3 1.0 CA E:VAL33 4.9 38.1 1.0 C21 G:5M8207 4.9 0.5 1.0 C12 G:5M8205 4.9 45.2 1.0 O E:VAL33 5.0 38.5 1.0 OG1 E:THR37 5.0 47.6 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