Chlorine in PDB 5l8d: X-Ray Structure of Nika From Escherichia Coli in Complex with Ru(Bis(Pyrzol-1-Yl)Acetate Scorpionate)(Co)2CL

The structure of X-Ray Structure of Nika From Escherichia Coli in Complex with Ru(Bis(Pyrzol-1-Yl)Acetate Scorpionate)(Co)2CL, PDB code: 5l8d was solved by S.Menage, C.Cavazza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.80 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.303, 93.606, 124.211, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 20.8

The structure of X-Ray Structure of Nika From Escherichia Coli in Complex with Ru(Bis(Pyrzol-1-Yl)Acetate Scorpionate)(Co)2CL also contains other interesting chemical elements:

Ruthenium	(Ru)	1 atom
Iron	(Fe)	1 atom

The binding sites of Chlorine atom in the X-Ray Structure of Nika From Escherichia Coli in Complex with Ru(Bis(Pyrzol-1-Yl)Acetate Scorpionate)(Co)2CL (pdb code 5l8d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Nika From Escherichia Coli in Complex with Ru(Bis(Pyrzol-1-Yl)Acetate Scorpionate)(Co)2CL, PDB code: 5l8d:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Nika From Escherichia Coli in Complex with Ru(Bis(Pyrzol-1-Yl)Acetate Scorpionate)(Co)2CL


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Nika From Escherichia Coli in Complex with Ru(Bis(Pyrzol-1-Yl)Acetate Scorpionate)(Co)2CL within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl607 b:42.7 occ:0.90 RU B:RU606 2.5 28.7 0.9 O B:HOH951 2.6 46.5 1.0 C B:CMO611 2.8 34.9 1.0 O B:HOH920 2.8 41.4 1.0 NAL B:6RP608 3.1 30.2 0.9 OXT B:6RP608 3.1 26.4 0.9 CAK B:6RP608 3.4 29.0 0.9 C B:CMO612 3.5 32.5 0.8 NH2 B:ARG137 3.8 19.8 1.0 O B:CMO611 3.9 43.0 1.0 NAE B:6RP608 4.1 31.2 0.9 O B:CMO612 4.1 40.0 0.8 C B:6RP608 4.3 25.7 0.9 CB B:TYR22 4.4 21.7 1.0 CD2 B:TYR22 4.4 22.7 1.0 CAI B:6RP608 4.5 33.5 0.9 CG2 B:THR23 4.6 28.4 0.5 NAM B:6RP608 4.7 31.4 0.9 CG B:TYR22 4.7 23.2 1.0 CA B:6RP608 4.8 26.9 0.9 CAD B:6RP608 4.9 28.6 0.9 O B:HOH774 4.9 26.0 1.0 NH2 B:ARG97 4.9 41.0 1.0 CZ B:ARG137 4.9 21.8 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Nika From Escherichia Coli in Complex with Ru(Bis(Pyrzol-1-Yl)Acetate Scorpionate)(Co)2CL


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Nika From Escherichia Coli in Complex with Ru(Bis(Pyrzol-1-Yl)Acetate Scorpionate)(Co)2CL within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl610 b:46.6 occ:1.00 O B:HOH976 2.6 39.2 1.0 O B:HOH943 2.9 33.9 1.0 N B:PHE28 2.9 21.9 1.0 O B:THR490 3.0 25.3 1.0 O B:HOH706 3.3 40.6 1.0 CB B:MET27 3.6 25.8 1.0 O B:HOH926 3.6 26.5 1.0 CB B:PHE28 3.6 23.4 1.0 CD2 B:PHE28 3.7 22.1 1.0 N B:MET27 3.7 20.3 1.0 CA B:PHE28 3.8 21.5 1.0 C B:MET27 3.8 23.7 1.0 CA B:MET27 3.9 22.9 1.0 C B:THR490 4.0 25.3 1.0 CG B:PHE28 4.1 21.7 1.0 CB B:THR490 4.2 29.4 1.0 CA B:THR490 4.4 26.5 1.0 C B:GLN26 4.4 20.6 1.0 CZ2 B:TRP10 4.5 23.6 1.0 CG B:MET27 4.5 29.9 1.0 CE2 B:PHE28 4.8 22.3 1.0 CB B:GLN26 4.9 19.7 1.0 CA B:GLN26 4.9 19.2 1.0 C3 B:GOL604 4.9 31.6 1.0 O B:MET27 4.9 20.9 1.0 CH2 B:TRP10 4.9 26.4 1.0 CG2 B:THR490 5.0 33.7 1.0

S.Lopez, L.Rondot, C.Cavazza, M.Iannello, E.Boeri-Erba, N.Burzlaff, F.Strinitz, A.Jorge-Robin, C.Marchi-Delapierre, S.Menage. Efficient Conversion of Alkenes to Chlorohydrins By A Ru-Based Artificial Enzyme. Chem. Commun. (Camb.) V. 53 3579 2017.
ISSN: ESSN 1364-548X
PubMed: 28289745
DOI: 10.1039/C6CC08873B