Atomistry » Chlorine » PDB 5hqa-5i1f » 5hz9
Atomistry »
  Chlorine »
    PDB 5hqa-5i1f »
      5hz9 »

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

Protein crystallography data

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

Chlorine Binding Sites:

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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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 5hz9

Go back to Chlorine Binding Sites List in 5hz9
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

Reference:

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
Page generated: Sat Jul 12 02:55:42 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy