Chlorine 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:

Ruthenium

(Ru)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Expanding Nature'S Catalytic Repertoire -Directed Evolution of An Artificial Metalloenzyme For in Vivo Metathesis, PDB code: 5ira:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl201 b:73.4 occ:0.50 CL1 A:9RU201 0.0 73.4 0.5 RU1 A:9RU201 2.2 39.6 0.5 C20 A:9RU201 2.5 40.2 0.5 C15 A:9RU201 3.0 33.0 0.5 N4 A:9RU201 3.2 37.8 0.5 N5 A:9RU201 3.4 46.7 0.5 C14 A:9RU201 3.6 28.6 0.5 C16 A:9RU201 3.6 31.0 0.5 C25 A:9RU201 3.8 28.6 0.0 C23 A:9RU201 4.1 69.8 0.0 C22 A:9RU201 4.2 39.6 0.5 C24 A:9RU201 4.3 64.1 0.0 CD1 A:LEU124 4.3 21.7 0.6 C21 A:9RU201 4.3 38.8 0.5 CL2 A:9RU201 4.4 47.7 0.5 C17 A:9RU201 4.8 27.7 0.5 CD2 A:LEU124 4.8 21.4 0.6 C13 A:9RU201 4.8 22.2 0.5

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl201 b:47.7 occ:0.50 CL2 A:9RU201 0.0 47.7 0.5 RU1 A:9RU201 2.2 39.6 0.5 C31 A:9RU201 2.6 77.9 0.0 C20 A:9RU201 3.0 40.2 0.5 C30 A:9RU201 3.3 89.8 0.0 C31 A:9RU201 3.6 78.1 0.0 C23 A:9RU201 3.7 69.8 0.0 N5 A:9RU201 3.7 46.7 0.5 C18 A:9RU201 3.9 31.3 0.5 N4 A:9RU201 3.9 37.8 0.5 C15 A:9RU201 4.1 58.5 0.5 RU1 A:9RU201 4.1 58.2 0.5 C29 A:9RU201 4.2 90.9 0.0 C17 A:9RU201 4.4 27.7 0.5 CL1 A:9RU201 4.4 73.4 0.5 C16 A:9RU201 4.4 31.0 0.5 C21 A:9RU201 4.8 38.8 0.5 C24 A:9RU201 4.9 64.1 0.0 C14 A:9RU201 4.9 71.5 0.5 C30 A:9RU201 4.9 73.7 0.0 C22 A:9RU201 5.0 39.6 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