Chlorine in PDB 5on8: Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid)

The structure of Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid), PDB code: 5on8 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)	40.87 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.536, 94.092, 124.564, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.2

The structure of Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-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-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) (pdb code 5on8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid), PDB code: 5on8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-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-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl612 b:50.1 occ:1.00 NZ A:LYS433 3.4 46.3 1.0 CA A:LEU430 3.5 17.2 1.0 N A:LEU430 3.6 17.6 1.0 CB A:LEU430 3.8 18.5 1.0 CE A:LYS433 3.8 37.3 1.0 C A:PRO429 4.0 18.1 1.0 O A:PRO429 4.2 18.7 1.0 CD1 A:LEU430 4.2 25.8 1.0 O A:HOH1088 4.2 26.0 1.0 CD A:LYS433 4.3 22.4 1.0 CB A:PRO429 4.4 18.7 1.0 CB A:LYS433 4.7 17.9 1.0 CG A:LEU430 4.7 19.8 1.0 C A:LEU430 4.8 19.1 1.0 CA A:PRO429 4.9 22.2 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-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 2 of Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl613 b:72.6 occ:1.00 NH2 A:ARG386 2.7 56.6 1.0 O A:HOH974 3.0 42.4 1.0 OG A:SER415 3.3 40.4 1.0 CZ A:ARG386 3.7 49.4 1.0 CB A:SER415 3.9 31.7 1.0 NH1 A:ARG386 4.1 39.5 1.0 O A:HOH1080 4.1 38.4 1.0 NE A:ARG386 4.7 45.9 1.0 O A:HOH1061 4.8 34.7 1.0 NH1 A:ARG97 4.9 51.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-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 3 of Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl621 b:46.3 occ:1.00 O A:HOH1185 2.9 40.2 1.0 CG2 A:THR23 3.3 27.9 0.5 CG2 A:THR23 3.4 26.3 0.5 NE2 A:GLN26 3.4 18.9 1.0 O A:HOH878 3.9 29.9 1.0 CB A:THR23 4.0 24.4 0.5 CD A:GLN26 4.4 23.0 1.0 CB A:THR23 4.4 25.0 0.5 OG1 A:THR23 4.4 26.8 0.5 OE1 A:GLN26 4.4 22.9 1.0 O A:HOH1271 4.7 43.3 1.0 CA A:THR23 4.9 23.3 0.5 CA A:THR23 4.9 23.3 0.5 O A:HOH814 5.0 36.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-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 4 of Crystal Structure of Nika in Complex with Reduced Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl604 b:53.8 occ:1.00 O B:HOH706 2.9 43.1 1.0 CD B:ARG365 3.4 33.1 1.0 NH1 B:ARG365 3.9 38.8 1.0 NE B:ARG365 4.1 42.8 1.0 CZ B:ARG365 4.3 39.5 1.0 CG B:ARG365 4.7 27.5 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