Chlorine in PDB 5on0: Crystal Structure of Nika in Complex with Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic Acid)

The structure of Crystal Structure of Nika in Complex with Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic Acid), PDB code: 5on0 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)	47.42 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.937, 94.832, 124.993, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 20.7

The structure of Crystal Structure of Nika in Complex with Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic 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 Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic Acid) (pdb code 5on0). 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 Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic Acid), PDB code: 5on0:
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 Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic 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 Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl611 b:57.1 occ:1.00 NE2 A:GLN26 3.4 25.7 1.0 OG1 A:THR23 3.6 44.4 1.0 CG2 A:THR23 3.7 39.1 1.0 O A:HOH961 3.8 31.0 1.0 CB A:THR23 4.2 37.5 1.0 CD A:GLN26 4.5 27.7 1.0 CA A:THR23 4.6 28.0 1.0 OE1 A:GLN26 4.6 23.7 1.0 CA A:PRO24 4.7 25.9 1.0 O A:HOH1165 4.8 35.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Nika in Complex with Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic 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 Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl616 b:43.2 occ:1.00 O A:HOH751 3.1 48.1 1.0 NH2 A:ARG97 3.2 46.8 1.0 NE A:ARG97 3.2 41.4 1.0 N A:TYR22 3.3 19.1 1.0 O A:HOH950 3.6 41.2 1.0 CZ A:ARG97 3.7 53.6 1.0 CD2 A:TYR22 3.7 25.0 1.0 CB A:TYR22 3.8 25.8 1.0 CB A:LEU21 3.9 20.9 1.0 CA A:TYR22 4.0 23.6 1.0 CD2 A:LEU21 4.0 20.8 1.0 O A:HOH967 4.2 35.6 1.0 CG A:TYR22 4.2 23.0 1.0 CA A:LEU21 4.2 20.8 1.0 C A:LEU21 4.2 21.5 1.0 O A:THR23 4.3 32.9 1.0 C A:TYR22 4.4 24.8 1.0 CD A:ARG97 4.4 30.0 1.0 CG A:LEU21 4.5 20.1 1.0 CG A:ARG97 4.5 28.1 1.0 N A:THR23 4.7 30.2 1.0 CE2 A:TYR22 4.8 17.6 1.0 CD1 A:LEU21 4.8 19.1 1.0 O A:TYR22 4.8 23.2 1.0 NH1 A:ARG97 5.0 52.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Nika in Complex with Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic 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 Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl618 b:54.4 occ:1.00 N A:ASN149 3.3 29.0 1.0 NZ A:LYS157 3.6 35.5 1.0 O A:HOH732 3.8 41.5 1.0 CE A:LYS157 3.9 31.8 1.0 CA A:ASN149 4.0 27.2 1.0 CA A:LYS148 4.2 24.8 1.0 C A:LYS148 4.2 31.0 1.0 O A:HOH806 4.4 35.4 1.0 O A:PHE147 4.5 26.7 1.0 CB A:ASN149 4.7 33.0 1.0 CB A:LYS148 5.0 24.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Nika in Complex with Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic 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 Fe-L2 (N-(2-Hydroxy- 3METHOXYBENZYL)-N-N'-Ethylenediaminediacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl607 b:49.3 occ:1.00 O B:HOH922 2.9 32.6 1.0 O B:HOH964 3.0 45.3 1.0 N B:PHE28 3.1 27.5 1.0 OG1 B:THR490 3.2 30.7 0.5 O B:HOH978 3.2 31.4 1.0 N B:MET27 3.4 20.9 1.0 CB B:MET27 3.6 27.2 1.0 O B:THR490 3.6 29.6 1.0 CD2 B:PHE28 3.6 25.0 1.0 CA B:MET27 3.8 23.9 1.0 CB B:PHE28 3.9 25.1 1.0 C B:MET27 3.9 25.5 1.0 CA B:PHE28 4.1 25.4 1.0 CZ2 B:TRP10 4.1 28.4 1.0 C B:GLN26 4.2 26.5 1.0 CG B:MET27 4.2 36.1 1.0 CG B:PHE28 4.2 23.9 1.0 CB B:THR490 4.4 26.4 0.5 CB B:THR490 4.5 26.5 0.5 O B:HOH1102 4.6 41.0 1.0 CB B:GLN26 4.6 23.3 1.0 CA B:GLN26 4.6 22.0 1.0 CH2 B:TRP10 4.6 31.4 1.0 C B:THR490 4.6 28.8 1.0 CE2 B:PHE28 4.7 28.2 1.0 OE1 B:GLN26 4.7 27.4 1.0 CG2 B:THR490 4.9 26.2 0.5 CBC B:9YH602 4.9 29.3 0.9 CA B:THR490 4.9 25.5 0.5 CA B:THR490 4.9 25.5 0.5 O B:GLN26 5.0 21.0 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