Ruthenium in PDB 5ira: Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis

The structure of Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis, PDB code: 5ira was solved by T.Heinisch, M.Jeschek, R.Reuter, C.Trindler, S.Panke, T.R.Ward, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.85 / 1.50
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.496, 57.496, 183.415, 90.00, 90.00, 90.00
R / Rfree (%)	13.5 / 17.4

The structure of Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Ruthenium atom in the Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis (pdb code 5ira). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total 2 binding sites of Ruthenium where determined in the Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis, PDB code: 5ira:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 in the Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru201 b:58.2 occ:0.50 RU1 A:9RU201 0.0 58.2 0.5 C20 A:9RU201 1.7 67.8 0.5 N5 A:9RU201 2.7 66.0 0.5 N4 A:9RU201 2.8 55.0 0.5 C23 A:9RU201 2.9 80.7 0.0 C31 A:9RU201 3.0 78.1 0.0 C30 A:9RU201 3.1 73.7 0.0 C16 A:9RU201 3.2 72.6 0.5 C14 A:9RU201 3.7 71.5 0.5 C24 A:9RU201 3.8 80.9 0.0 C15 A:9RU201 3.9 58.5 0.5 C17 A:9RU201 4.0 36.9 0.5 C22 A:9RU201 4.0 78.0 0.5 C21 A:9RU201 4.0 71.0 0.5 CL2 A:9RU201 4.1 47.7 0.5 C29 A:9RU201 4.1 85.4 0.0 C18 A:9RU201 4.4 32.8 0.5 C25 A:9RU201 4.4 68.5 0.0 C18 A:9RU201 4.7 31.3 0.5 C26 A:9RU201 4.7 85.4 0.0 C13 A:9RU201 4.7 48.0 0.5 C27 A:9RU201 4.9 83.4 0.0 C19 A:9RU201 5.0 29.9 0.5 C19 A:9RU201 5.0 26.0 0.5

Ruthenium binding site 2 out of 2 in the Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 2 of Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru201 b:39.6 occ:0.50 RU1 A:9RU201 0.0 39.6 0.5 C20 A:9RU201 1.8 40.2 0.5 CL1 A:9RU201 2.2 73.4 0.5 CL2 A:9RU201 2.2 47.7 0.5 N4 A:9RU201 2.9 37.8 0.5 N5 A:9RU201 3.0 46.7 0.5 C16 A:9RU201 3.4 31.0 0.5 C23 A:9RU201 3.4 69.8 0.0 C30 A:9RU201 3.8 89.8 0.0 C31 A:9RU201 3.9 77.9 0.0 C17 A:9RU201 4.0 27.7 0.5 C14 A:9RU201 4.0 28.6 0.5 C22 A:9RU201 4.2 39.6 0.5 C24 A:9RU201 4.2 64.1 0.0 C21 A:9RU201 4.2 38.8 0.5 C18 A:9RU201 4.2 31.3 0.5 C15 A:9RU201 4.2 33.0 0.5 C25 A:9RU201 4.5 28.6 0.0 C29 A:9RU201 4.9 90.9 0.0 C15 A:9RU201 4.9 58.5 0.5

M.Jeschek, R.Reuter, T.Heinisch, C.Trindler, J.Klehr, S.Panke, T.R.Ward. Directed Evolution of Artificial Metalloenzymes For in Vivo Metathesis. Nature V. 537 661 2016.
ISSN: ESSN 1476-4687
PubMed: 27571282
DOI: 10.1038/NATURE19114