Iron in PDB 5on1: Crystal Structure of Nika in Complex with Hydroxylated Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid)

The structure of Crystal Structure of Nika in Complex with Hydroxylated Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid), PDB code: 5on1 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)	38.22 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.138, 94.896, 125.283, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 20.5

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

Chlorine

(Cl)

7 atoms

The binding sites of Iron atom in the Crystal Structure of Nika in Complex with Hydroxylated Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid) (pdb code 5on1). 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 Hydroxylated Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid), PDB code: 5on1:
Jump to Iron binding site number: 1; 2;

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


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 Hydroxylated 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:Fe601 b:29.7 occ:1.00 OAY A:9YK602 2.0 30.2 1.0 N A:9YK602 2.1 28.0 1.0 O A:9YK602 2.1 24.0 1.0 OBD A:9YK602 2.2 29.9 1.0 NAL A:9YK602 2.4 32.5 1.0 O A:HOH1068 2.5 30.0 1.0 CAJ A:9YK602 2.9 27.2 1.0 CAH A:9YK602 2.9 26.8 1.0 C A:9YK602 3.0 22.1 1.0 CAS A:9YK602 3.0 28.5 1.0 CAK A:9YK602 3.0 29.8 1.0 CA A:9YK602 3.0 25.6 1.0 CAZ A:9YK602 3.0 43.9 1.0 CAT A:9YK602 3.2 39.1 1.0 CAM A:9YK602 3.2 33.6 1.0 CAG A:9YK602 3.3 26.4 1.0 O A:HOH927 4.0 46.5 1.0 CAR A:9YK602 4.1 28.7 1.0 OXT A:9YK602 4.2 25.2 1.0 O A:HOH1056 4.2 53.1 1.0 OBA A:9YK602 4.2 43.2 1.0 NH2 A:ARG137 4.4 24.6 1.0 OAX A:9YK602 4.4 37.6 1.0 CAN A:9YK602 4.6 36.4 1.0 CAF A:9YK602 4.7 26.7 1.0

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


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 Hydroxylated Fe-L1 (N-(2- Hydroxybenzyl)-N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:31.7 occ:1.00 OAY B:9YK602 2.0 29.4 1.0 O B:9YK602 2.1 25.4 1.0 OBD B:9YK602 2.1 34.4 1.0 N B:9YK602 2.1 33.2 1.0 NAL B:9YK602 2.3 36.2 1.0 O B:HOH994 2.5 33.1 1.0 CAJ B:9YK602 2.9 31.6 1.0 C B:9YK602 3.0 23.0 1.0 CAK B:9YK602 3.0 33.8 1.0 CAH B:9YK602 3.0 27.8 1.0 CAS B:9YK602 3.0 29.4 1.0 CAZ B:9YK602 3.0 44.5 1.0 CA B:9YK602 3.1 31.3 1.0 CAM B:9YK602 3.1 35.4 1.0 CAT B:9YK602 3.2 39.1 1.0 CAG B:9YK602 3.4 29.9 1.0 O B:HOH863 4.0 52.0 1.0 OXT B:9YK602 4.2 27.7 1.0 CAR B:9YK602 4.2 35.8 1.0 OBA B:9YK602 4.2 41.1 1.0 NH2 B:ARG137 4.3 25.1 1.0 CAN B:9YK602 4.4 40.4 1.0 O B:HOH1042 4.5 52.4 1.0 OAX B:9YK602 4.5 36.1 1.0 CAF B:9YK602 4.7 30.4 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