Zinc in PDB 5kbe: Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with Phenol

The structure of Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with Phenol, PDB code: 5kbe 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)	19.66 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.178, 93.064, 119.867, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 24.4

The binding sites of Zinc atom in the Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with Phenol (pdb code 5kbe). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with Phenol, PDB code: 5kbe:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with Phenol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn601 b:32.8 occ:1.00 SG A:CYS189 2.2 31.1 1.0 SG A:CYS181 2.3 28.1 1.0 OE2 A:GLU178 2.3 26.5 1.0 SG A:CYS155 2.3 35.5 1.0 CD A:GLU178 3.2 29.8 1.0 CB A:CYS155 3.4 29.0 1.0 CB A:CYS181 3.4 26.5 1.0 OE1 A:GLU178 3.5 34.2 1.0 CB A:CYS189 3.6 36.9 1.0 CA A:CYS181 3.8 29.0 1.0 CB A:ALA140 3.8 30.7 1.0 N A:VAL182 3.8 31.7 1.0 N A:CYS155 4.2 30.6 1.0 C A:CYS181 4.3 32.6 1.0 OG A:SER137 4.3 33.9 1.0 CA A:CYS155 4.4 30.9 1.0 CG A:GLU178 4.6 28.9 1.0 N A:ALA154 4.6 29.1 1.0 CB A:SER137 4.6 29.6 1.0 CA A:ALA140 4.7 33.9 1.0 CA A:CYS189 4.7 38.0 1.0 N A:ALA183 4.8 35.8 1.0 O A:HIS180 4.9 36.4 1.0 CA A:VAL182 4.9 29.9 1.0 CB A:VAL182 4.9 27.3 1.0 N A:ALA140 4.9 31.8 1.0 CE3 A:TRP134 5.0 22.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with Phenol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the Aromatic Sensor Domain of Mopr in Complex with Phenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:36.5 occ:1.00 OE2 B:GLU178 2.2 31.6 1.0 SG B:CYS181 2.2 30.8 1.0 SG B:CYS155 2.3 31.2 1.0 SG B:CYS189 2.3 36.5 1.0 CD B:GLU178 3.3 37.3 1.0 CB B:CYS181 3.3 31.6 1.0 CB B:CYS155 3.4 26.8 1.0 CB B:CYS189 3.4 35.3 1.0 CA B:CYS181 3.7 32.6 1.0 OE1 B:GLU178 3.8 33.8 1.0 N B:VAL182 3.9 40.9 1.0 N B:CYS155 4.0 29.9 1.0 CB B:ALA140 4.1 32.1 1.0 C B:CYS181 4.2 38.5 1.0 CA B:CYS155 4.3 30.6 1.0 N B:ALA183 4.5 51.8 1.0 OG B:SER137 4.5 32.5 1.0 CA B:CYS189 4.5 33.6 1.0 CG B:GLU178 4.6 35.7 1.0 N B:ALA154 4.6 35.8 1.0 CB B:SER137 4.8 29.0 1.0 O B:HIS180 4.8 37.6 1.0 CA B:ALA140 4.9 32.4 1.0 CB B:ALA183 4.9 49.6 1.0 C B:ALA154 4.9 33.8 1.0 CA B:VAL182 5.0 42.7 1.0 N B:CYS181 5.0 31.5 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