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

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

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

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 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 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

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