Chlorine in PDB 5on9: Crystal Structure of Nika in Complex with Reduced Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid)

The structure of Crystal Structure of Nika in Complex with Reduced Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid), PDB code: 5on9 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)	44.02 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.900, 94.100, 124.700, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 21.1

The structure of Crystal Structure of Nika in Complex with Reduced Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid) also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Nika in Complex with Reduced Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid) (pdb code 5on9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Nika in Complex with Reduced Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid), PDB code: 5on9:

Chlorine binding site 1 out of 1 in the Crystal Structure of Nika in Complex with Reduced Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Nika in Complex with Reduced Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:44.5 occ:1.00 NE2 A:GLN361 3.3 20.8 1.0 N A:LEU373 3.3 18.4 1.0 O A:HOH923 3.6 42.7 1.0 O A:HOH986 3.9 39.6 1.0 CA A:SER372 3.9 24.0 1.0 CB A:LEU373 4.1 20.5 1.0 C A:SER372 4.1 19.4 1.0 CA A:LEU373 4.2 21.2 1.0 O A:LEU373 4.3 23.0 1.0 O A:VAL371 4.3 21.6 1.0 CG A:LEU373 4.4 20.8 1.0 CD A:GLN361 4.5 17.8 1.0 CB A:SER372 4.6 28.7 1.0 O A:HOH833 4.6 36.7 1.0 C A:LEU373 4.8 22.7 1.0 OE1 A:GLN361 4.9 26.4 1.0 OG A:SER372 5.0 37.3 1.0

S.Lopez, L.Rondot, C.Lepretre, C.Marchi-Delapierre, S.Menage, C.Cavazza. Cross-Linked Artificial Enzyme Crystals As Heterogeneous Catalysts For Oxidation Reactions. J. Am. Chem. Soc. V. 139 17994 2017.
ISSN: ESSN 1520-5126
PubMed: 29148757
DOI: 10.1021/JACS.7B09343