Magnesium in PDB 7a0c: X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn

The structure of X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn, PDB code: 7a0c was solved by C.Cavazza, S.Menage, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.88 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.809, 93.796, 124.222, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22.2

The structure of X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn (pdb code 7a0c). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn, PDB code: 7a0c:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg617 b:35.9 occ:1.00 OD1 A:ASP291 2.2 31.8 1.0 NZ A:LYS275 2.7 20.1 1.0 O A:HOH710 2.8 33.0 1.0 CG A:ASP291 3.3 43.3 1.0 CE A:LYS275 3.3 22.4 1.0 CA A:ASP291 3.5 22.6 1.0 O A:SER308 3.5 30.5 1.0 O A:HOH922 3.5 35.8 1.0 CD A:LYS275 3.6 20.6 1.0 CB A:ASP291 3.7 21.4 1.0 O A:ALA290 3.7 20.9 1.0 O A:HOH794 4.1 19.8 1.0 N A:ASP291 4.2 19.5 1.0 C A:ALA290 4.3 19.5 1.0 C A:SER308 4.3 27.2 1.0 O2 A:GOL612 4.4 27.4 1.0 OD2 A:ASP291 4.4 40.3 1.0 OE1 A:GLN309 4.5 47.0 1.0 C A:ASP291 4.6 24.9 1.0 CG1 A:VAL289 4.6 18.3 1.0 N A:SER308 4.6 25.6 1.0 O A:ASP291 4.6 21.4 1.0 CB A:PRO307 4.6 32.9 1.0 O1 A:GOL612 4.7 42.0 1.0 C2 A:GOL612 4.8 35.3 1.0 CG A:LYS275 4.9 18.9 1.0 CA A:GLN309 5.0 31.0 1.0 N A:GLN309 5.0 26.5 1.0

Magnesium binding site 2 out of 5 in the X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg607 b:51.8 occ:1.00 OG B:SER372 3.0 44.1 1.0 OD2 B:ASP370 3.0 53.0 1.0 OD1 B:ASP370 3.0 48.9 1.0 CG B:ASP370 3.1 43.8 1.0 CA B:SER372 3.6 27.5 1.0 CB B:SER372 3.6 25.9 1.0 N B:SER372 3.7 28.1 1.0 CD B:ARG341 3.7 46.3 1.0 O B:VAL371 3.7 33.7 1.0 CG B:ARG341 3.8 46.0 1.0 C B:VAL371 3.8 25.5 1.0 O B:ASP370 4.0 33.9 1.0 NE B:ARG341 4.1 48.0 1.0 CB B:ASP370 4.1 38.6 1.0 C B:ASP370 4.1 31.4 1.0 N B:VAL371 4.5 32.9 1.0 CA B:ASP370 4.7 37.3 1.0 CA B:VAL371 4.7 26.6 1.0 CZ B:ARG341 4.9 52.7 1.0

Magnesium binding site 3 out of 5 in the X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg608 b:40.6 occ:1.00 OD1 B:ASP291 2.2 35.4 1.0 NZ B:LYS275 2.9 20.9 1.0 CG B:ASP291 3.2 37.7 1.0 O B:SER308 3.3 46.2 1.0 CE B:LYS275 3.5 19.5 1.0 CA B:ASP291 3.5 22.7 1.0 O B:HOH818 3.5 32.2 1.0 O B:ALA290 3.6 21.6 1.0 CB B:ASP291 3.7 26.2 1.0 CD B:LYS275 3.8 26.8 1.0 C B:SER308 4.0 44.5 1.0 O B:HOH767 4.2 23.2 1.0 OE1 B:GLN309 4.2 65.9 1.0 N B:ASP291 4.2 21.2 1.0 C B:ALA290 4.3 19.6 1.0 OD2 B:ASP291 4.4 50.0 1.0 N B:SER308 4.4 29.8 1.0 CB B:PRO307 4.5 35.4 1.0 C B:ASP291 4.6 20.6 1.0 O B:ASP291 4.6 21.2 1.0 CG1 B:VAL289 4.6 25.4 1.0 CA B:GLN309 4.7 40.8 1.0 N B:GLN309 4.7 37.2 1.0 NZ B:LYS276 4.8 58.8 1.0 O B:HOH742 4.8 29.6 1.0 CA B:SER308 4.8 38.4 1.0 CG B:LYS275 5.0 23.8 1.0 CA B:PRO307 5.0 37.9 1.0

Magnesium binding site 4 out of 5 in the X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg609 b:41.6 occ:1.00 OD2 B:ASP227 2.1 30.9 1.0 O B:HOH1052 2.5 50.1 1.0 CG B:ASP227 3.2 28.0 1.0 OD1 B:ASP227 3.8 29.4 1.0 CB B:ASP227 4.2 35.2 1.0 O B:HOH1058 4.8 48.4 1.0

Magnesium binding site 5 out of 5 in the X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg610 b:42.5 occ:1.00 OE1 B:GLU495 2.0 42.0 1.0 NE1 B:TRP165 2.9 27.7 1.0 O B:HOH987 3.0 34.8 1.0 CD B:GLU495 3.1 42.5 1.0 N B:GLU495 3.3 27.6 1.0 CD1 B:TRP165 3.5 28.1 1.0 CB B:GLU495 3.5 28.7 1.0 N B:PHE494 3.7 23.2 1.0 CG B:GLU495 3.8 28.6 1.0 O B:ILE492 4.0 21.8 1.0 OE2 B:GLU495 4.0 41.6 1.0 CA B:GLU495 4.0 30.6 1.0 CE2 B:TRP165 4.1 26.1 1.0 CB B:PHE494 4.2 23.8 1.0 C B:PHE494 4.2 29.7 1.0 CA B:PHE494 4.2 28.0 1.0 C B:PRO493 4.3 27.4 1.0 CG B:PRO164 4.3 24.2 1.0 CA B:PRO493 4.5 25.0 1.0 CG B:MET32 4.6 20.8 1.0 CZ2 B:TRP165 4.7 31.4 1.0 CG B:TRP165 4.8 24.9 1.0 CA B:MET32 4.9 21.4 1.0

S.Lopez, C.Marchi-Delapierre, C.Cavazza, S.Menage. A Selective Sulfide Oxidation Catalyzed By Heterogeneous Artificial Metalloenzymes Iron@Nika. Chemistry 2020.
ISSN: ISSN 0947-6539
PubMed: 33079395
DOI: 10.1002/CHEM.202003746