Iron 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:

Magnesium	(Mg)	5 atoms
Chlorine	(Cl)	1 atom

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Structure of Nika From Escherichia Coli in Complex with Fe-6- ME2-Bpmcn, PDB code: 7a0c:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 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 Iron with other atoms in the Fe 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:Fe601 b:55.6 occ:0.56 O A:HOH950 2.0 59.1 1.0 N1 A:QTT602 2.2 41.2 1.0 O2 A:QTT602 2.2 24.0 1.0 N3 A:QTT602 2.3 37.2 1.0 N4 A:QTT602 2.5 31.0 1.0 N2 A:QTT602 2.7 53.7 1.0 C1 A:QTT602 2.8 38.3 1.0 C19 A:QTT602 3.0 32.6 1.0 C15 A:QTT602 3.1 42.6 1.0 C18 A:QTT602 3.1 42.7 1.0 C17 A:QTT602 3.1 25.9 1.0 C16 A:QTT602 3.1 27.8 1.0 C7 A:QTT602 3.2 42.8 1.0 C20 A:QTT602 3.2 23.9 1.0 C21 A:QTT602 3.3 26.1 1.0 C14 A:QTT602 3.3 24.5 1.0 C01 A:QTT602 3.4 40.9 1.0 C6 A:QTT602 3.6 56.8 1.0 O A:HOH1060 4.1 49.7 1.0 C02 A:QTT602 4.1 54.5 1.0 NH2 A:ARG137 4.2 19.4 1.0 C8 A:QTT602 4.3 47.6 1.0 O1 A:QTT602 4.3 25.0 1.0 C9 A:QTT602 4.3 34.6 1.0 C3 A:QTT602 4.4 33.4 1.0 C12 A:QTT602 4.5 27.1 1.0 C2 A:QTT602 4.6 52.4 1.0 C13 A:QTT602 4.7 23.3 1.0 C5 A:QTT602 4.9 34.8 1.0 CD1 A:TYR22 4.9 18.5 1.0 C4 A:QTT602 4.9 44.5 1.0

Iron binding site 2 out of 2 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 Iron with other atoms in the Fe 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:Fe602 b:44.1 occ:0.69 N1 B:QTT601 2.1 37.9 1.0 N3 B:QTT601 2.1 41.3 1.0 O2 B:QTT601 2.2 21.9 1.0 N4 B:QTT601 2.4 32.0 1.0 C1 B:QTT601 2.6 35.5 1.0 N2 B:QTT601 2.9 52.7 1.0 C19 B:QTT601 2.9 32.9 1.0 C15 B:QTT601 3.0 44.3 1.0 C7 B:QTT601 3.0 44.3 1.0 O B:HOH1018 3.0 45.2 1.0 C20 B:QTT601 3.0 32.9 1.0 C16 B:QTT601 3.0 32.8 1.0 C17 B:QTT601 3.1 27.1 1.0 C21 B:QTT601 3.1 28.6 1.0 C14 B:QTT601 3.2 29.3 1.0 C01 B:QTT601 3.2 46.0 1.0 C18 B:QTT601 3.2 48.5 1.0 C6 B:QTT601 3.9 53.6 1.0 C9 B:QTT601 4.2 33.6 1.0 NH2 B:ARG137 4.2 20.4 1.0 O1 B:QTT601 4.3 21.4 1.0 C3 B:QTT601 4.3 43.2 1.0 C12 B:QTT601 4.3 31.5 1.0 C02 B:QTT601 4.4 57.7 1.0 C13 B:QTT601 4.5 24.1 1.0 C8 B:QTT601 4.5 51.3 1.0 C5 B:QTT601 4.8 44.5 1.0 CD1 B:TYR22 4.9 20.3 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