Iron 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:

Chlorine

(Cl)

1 atom

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where 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:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 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 Iron with other atoms in the Fe 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:Fe601 b:23.2 occ:1.00 OBD A:9YH602 1.9 34.2 1.0 OAY A:9YH602 2.0 21.8 1.0 N A:9YH602 2.0 25.7 1.0 O A:9YH602 2.2 20.5 1.0 NAL A:9YH602 2.2 32.8 1.0 SBB A:9YH602 2.5 39.7 1.0 CAZ A:9YH602 2.7 37.6 1.0 CAK A:9YH602 2.8 26.9 1.0 CAJ A:9YH602 2.8 25.9 1.0 CAH A:9YH602 2.9 27.6 1.0 CAT A:9YH602 2.9 29.3 1.0 CAS A:9YH602 3.0 21.7 1.0 C A:9YH602 3.0 17.9 1.0 CA A:9YH602 3.0 22.2 1.0 CAG A:9YH602 3.3 22.2 1.0 CAM A:9YH602 3.4 37.5 1.0 CAU A:9YH602 3.5 38.7 1.0 CAN A:9YH602 3.8 48.7 1.0 OBA A:9YH602 4.0 38.8 1.0 CBE A:9YH602 4.0 35.9 1.0 CAR A:9YH602 4.2 23.9 1.0 OXT A:9YH602 4.2 20.1 1.0 NH2 A:ARG137 4.3 16.6 1.0 CAV A:9YH602 4.6 53.1 1.0 CAF A:9YH602 4.7 24.1 1.0

Iron binding site 2 out of 2 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 Iron with other atoms in the Fe binding site number 2 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 B:Fe601 b:20.5 occ:1.00 OAY B:9YH602 1.9 19.8 1.0 OBA B:9YH602 2.1 27.9 1.0 O B:9YH602 2.1 17.1 1.0 N B:9YH602 2.2 25.1 1.0 NAL B:9YH602 2.3 29.4 1.0 SBB B:9YH602 2.5 29.6 1.0 CAZ B:9YH602 2.9 29.4 1.0 CAS B:9YH602 2.9 19.5 1.0 CAH B:9YH602 3.0 21.6 1.0 C B:9YH602 3.0 16.1 1.0 CAJ B:9YH602 3.0 22.0 1.0 CAK B:9YH602 3.1 21.6 1.0 CAT B:9YH602 3.1 25.1 1.0 CA B:9YH602 3.1 21.1 1.0 CAG B:9YH602 3.3 21.7 1.0 CAU B:9YH602 3.3 23.5 1.0 CAM B:9YH602 3.3 31.6 1.0 CAN B:9YH602 3.6 26.9 1.0 O B:HOH721 3.7 39.3 1.0 CBE B:9YH602 3.7 35.0 1.0 O B:HOH969 3.9 39.5 1.0 CAR B:9YH602 4.1 22.0 1.0 OBD B:9YH602 4.1 34.0 1.0 OXT B:9YH602 4.2 19.0 1.0 NH2 B:ARG137 4.4 15.3 1.0 CAV B:9YH602 4.4 36.8 1.0 CAF B:9YH602 4.7 19.7 1.0 CAO B:9YH602 4.8 40.8 1.0 CE B:MET27 4.8 20.1 0.8

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