Chlorine in PDB 5f2b: 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: 5f2b 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)	54.55 / 1.70
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.465, 57.465, 173.564, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 20.6

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 5f2b). 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: 5f2b:
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:99.3 occ:0.56 CL1 A:9RU201 0.0 99.3 0.6 RU1 A:9RU201 2.2 62.5 0.6 C20 A:9RU201 2.9 60.4 0.6 C25 A:9RU201 3.0 20.0 0.0 C18 A:9RU201 3.4 53.1 0.4 N5 A:9RU201 3.6 51.1 0.6 C25 A:9RU201 3.7 20.0 0.0 N4 A:9RU201 3.7 48.5 0.6 C24 A:9RU201 3.9 20.0 0.0 C15 A:9RU201 3.9 43.8 0.6 C23 A:9RU201 4.2 20.0 0.0 C16 A:9RU201 4.3 50.9 0.6 RU1 A:9RU201 4.3 56.3 0.4 C14 A:9RU201 4.3 42.1 0.6 CL2 A:9RU201 4.5 89.0 0.6 C17 A:9RU201 4.5 40.1 0.4 C21 A:9RU201 4.6 38.7 0.6 C22 A:9RU201 4.7 47.0 0.6 C20 A:9RU201 4.8 43.7 0.4 C26 A:9RU201 5.0 20.0 0.0

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:89.0 occ:0.56 CL2 A:9RU201 0.0 89.0 0.6 RU1 A:9RU201 2.3 62.5 0.6 C20 A:9RU201 2.9 60.4 0.6 C18 A:9RU201 3.2 48.9 0.6 N4 A:9RU201 3.6 48.5 0.6 N5 A:9RU201 3.7 51.1 0.6 C23 A:9RU201 3.9 20.0 0.0 C17 A:9RU201 3.9 47.1 0.6 C31 A:9RU201 4.0 20.0 0.0 C16 A:9RU201 4.1 50.9 0.6 C30 A:9RU201 4.1 20.0 0.0 CL1 A:9RU201 4.5 99.3 0.6 C22 A:9RU201 4.6 47.0 0.6 C21 A:9RU201 4.7 38.7 0.6 C24 A:9RU201 4.7 20.0 0.0 CD1 A:LEU124 5.0 40.6 1.0

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