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Chlorine in PDB 5kbh: Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with 3-Chloro-Phenol

Protein crystallography data

The structure of Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with 3-Chloro-Phenol, PDB code: 5kbh was solved by S.Ray, R.Anand, S.Panjikar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.82 / 2.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.609, 93.373, 120.309, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 26.7

Other elements in 5kbh:

The structure of Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with 3-Chloro-Phenol also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with 3-Chloro-Phenol (pdb code 5kbh). 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 the Aromatic Sensor Domain of Mopr in Complex with 3-Chloro-Phenol, PDB code: 5kbh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5kbh

Go back to Chlorine Binding Sites List in 5kbh
Chlorine binding site 1 out of 2 in the Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with 3-Chloro-Phenol


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 the Aromatic Sensor Domain of Mopr in Complex with 3-Chloro-Phenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:78.2
occ:0.85
CL A:3CH602 0.0 78.2 0.8
C3 A:3CH602 1.7 47.5 1.0
C2 A:3CH602 2.6 43.9 1.0
C4 A:3CH602 2.7 51.2 1.0
CG A:TYR165 2.8 39.8 1.0
CD1 A:TYR165 2.8 42.3 1.0
CA A:GLY102 3.0 47.8 1.0
CB A:TYR165 3.1 37.1 1.0
C A:GLY102 3.3 49.9 1.0
CD2 A:TYR165 3.6 40.9 1.0
CE1 A:TYR165 3.6 44.5 1.0
CD A:PRO103 3.6 42.0 1.0
N A:PRO103 3.7 46.1 1.0
O A:GLY102 3.8 51.6 1.0
C1 A:3CH602 3.9 43.4 1.0
CE1 A:TYR161 4.0 45.4 1.0
C5 A:3CH602 4.0 48.1 1.0
N A:GLY102 4.1 46.7 1.0
CE2 A:TYR165 4.2 42.4 1.0
CZ A:TYR165 4.2 44.4 1.0
CD1 A:TYR161 4.4 44.3 1.0
C6 A:3CH602 4.4 47.0 1.0
CA A:TYR165 4.5 35.1 1.0
CG A:PRO103 4.7 40.3 1.0
OG A:SER166 4.7 35.3 1.0
O A:TYR161 4.8 30.9 1.0
CA A:ALA162 4.8 33.8 1.0
O A:ALA162 4.8 34.9 1.0
N A:SER166 4.8 32.0 1.0
CZ A:PHE99 4.9 41.2 1.0
CA A:PRO103 4.9 40.9 1.0
C A:TYR165 4.9 33.6 1.0
CZ A:TYR161 4.9 46.0 1.0
OH A:3CH602 5.0 39.7 1.0

Chlorine binding site 2 out of 2 in 5kbh

Go back to Chlorine Binding Sites List in 5kbh
Chlorine binding site 2 out of 2 in the Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with 3-Chloro-Phenol


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 the Aromatic Sensor Domain of Mopr in Complex with 3-Chloro-Phenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:71.7
occ:0.85
CL B:3CH302 0.0 71.7 0.8
C3 B:3CH302 1.7 50.9 1.0
C4 B:3CH302 2.7 53.0 1.0
C2 B:3CH302 2.7 46.8 1.0
CD1 B:TYR165 2.9 44.4 1.0
CG B:TYR165 3.0 41.6 1.0
CA B:GLY102 3.1 42.8 1.0
CB B:TYR165 3.2 37.8 1.0
C B:GLY102 3.4 42.6 1.0
CD B:PRO103 3.6 42.1 1.0
CE1 B:TYR165 3.6 43.3 1.0
CE1 B:TYR161 3.8 38.3 1.0
CD2 B:TYR165 3.8 42.7 1.0
N B:PRO103 3.8 43.0 1.0
O B:GLY102 3.9 45.9 1.0
C5 B:3CH302 3.9 53.8 1.0
C1 B:3CH302 4.0 44.9 1.0
CD1 B:TYR161 4.1 37.5 1.0
N B:GLY102 4.2 42.5 1.0
CZ B:TYR165 4.3 43.5 1.0
CE2 B:TYR165 4.4 42.1 1.0
C6 B:3CH302 4.4 50.3 1.0
CA B:ALA162 4.6 36.2 1.0
CA B:TYR165 4.6 36.0 1.0
CG B:PRO103 4.6 42.0 1.0
OG B:SER166 4.7 38.7 1.0
O B:TYR161 4.7 38.6 1.0
O B:ALA162 4.7 32.9 1.0
N B:SER166 4.7 37.3 1.0
CZ B:PHE99 4.8 38.4 1.0
CA B:PRO103 4.9 40.8 1.0
C B:TYR165 4.9 35.9 1.0
CZ B:TYR161 4.9 39.3 1.0

Reference:

S.Ray, M.J.Gunzburg, M.Wilce, S.Panjikar, R.Anand. Structural Basis of Selective Aromatic Pollutant Sensing By the Effector Binding Domain of Mopr, An Ntrc Family Transcriptional Regulator. Acs Chem.Biol. V. 11 2357 2016.
ISSN: ESSN 1554-8937
PubMed: 27362503
DOI: 10.1021/ACSCHEMBIO.6B00020
Page generated: Sat Jul 12 04:01:09 2025

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