Iron in PDB 5on5: Crystal Structure of Nika in Complex with Fe-L2 (Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) After Dioxygen Oxidation

The structure of Crystal Structure of Nika in Complex with Fe-L2 (Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) After Dioxygen Oxidation, PDB code: 5on5 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)	43.41 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.819, 94.251, 124.762, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.2

The structure of Crystal Structure of Nika in Complex with Fe-L2 (Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) After Dioxygen Oxidation also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Nika in Complex with Fe-L2 (Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) After Dioxygen Oxidation (pdb code 5on5). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Nika in Complex with Fe-L2 (Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) After Dioxygen Oxidation, PDB code: 5on5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Nika in Complex with Fe-L2 (Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) After Dioxygen Oxidation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Nika in Complex with Fe-L2 (Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) After Dioxygen Oxidation within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:25.1 occ:1.00 OAY A:9YH602 1.9 27.7 1.0 N A:9YH602 2.1 32.1 1.0 OXT A:9YH602 2.2 23.3 1.0 OBD A:9YH602 2.2 34.5 1.0 NAL A:9YH602 2.3 28.3 1.0 O A:HOH1090 2.4 26.4 1.0 CAJ A:9YH602 2.8 25.4 1.0 CAK A:9YH602 2.9 28.4 1.0 CAS A:9YH602 2.9 29.2 1.0 C A:9YH602 3.0 20.8 1.0 CAH A:9YH602 3.0 26.7 1.0 CA A:9YH602 3.0 25.0 1.0 CAZ A:9YH602 3.0 36.9 1.0 CAM A:9YH602 3.1 27.4 1.0 CAT A:9YH602 3.2 37.8 1.0 CAG A:9YH602 3.3 25.9 1.0 O A:HOH844 3.9 37.2 1.0 O A:HOH930 3.9 38.8 1.0 CAR A:9YH602 4.1 31.7 1.0 O A:9YH602 4.2 21.8 1.0 OBA A:9YH602 4.2 43.5 1.0 NH2 A:ARG137 4.3 21.0 1.0 OAX A:9YH602 4.3 32.0 1.0 CAN A:9YH602 4.4 35.0 1.0 CAF A:9YH602 4.7 25.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Nika in Complex with Fe-L2 (Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) After Dioxygen Oxidation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Nika in Complex with Fe-L2 (Fe-L2 (N-(2-Hydroxy- 3-Methoxybenzyl)-N'-(2-Thiomethylbenzyl)- N,N'-Ethylenediamine Diacetic Acid) After Dioxygen Oxidation within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:25.9 occ:1.00 OAY B:9YH602 1.9 24.3 1.0 OXT B:9YH602 2.1 20.0 1.0 OBD B:9YH602 2.1 27.1 1.0 N B:9YH602 2.1 30.5 1.0 NAL B:9YH602 2.3 30.2 1.0 O B:HOH1021 2.5 26.1 1.0 CAJ B:9YH602 2.9 26.0 1.0 CAS B:9YH602 2.9 23.6 1.0 C B:9YH602 2.9 20.7 1.0 CAZ B:9YH602 3.0 37.0 1.0 CAK B:9YH602 3.0 29.1 1.0 CAH B:9YH602 3.0 22.3 1.0 CA B:9YH602 3.1 24.7 1.0 CAM B:9YH602 3.1 29.9 1.0 CAT B:9YH602 3.1 35.6 1.0 CAG B:9YH602 3.3 25.6 1.0 O B:HOH738 4.0 35.5 1.0 CAR B:9YH602 4.1 27.7 1.0 O B:9YH602 4.2 21.6 1.0 OBA B:9YH602 4.2 44.8 1.0 NH2 B:ARG137 4.3 19.7 1.0 OAX B:9YH602 4.4 31.6 1.0 CAN B:9YH602 4.4 34.5 1.0 CAF B:9YH602 4.7 25.1 1.0 SBB B:9YH602 5.0 61.7 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