Iron 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:

Chlorine

(Cl)

4 atoms

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

Iron binding site 1 out of 2 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 Iron with other atoms in the Fe 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:Fe601 b:25.7 occ:0.80 OAY A:9YH602 1.9 25.1 0.9 OBD A:9YH602 2.2 29.2 0.9 N A:9YH602 2.2 24.0 0.9 O A:9YH602 2.2 20.5 0.9 NAL A:9YH602 2.3 22.6 0.9 O A:HOH1060 2.4 31.1 1.0 CAS A:9YH602 2.9 21.1 0.9 CAJ A:9YH602 2.9 22.6 0.9 CAK A:9YH602 3.0 21.6 0.9 CAH A:9YH602 3.0 22.5 0.9 CAZ A:9YH602 3.0 30.2 0.9 C A:9YH602 3.1 20.1 0.9 CAM A:9YH602 3.1 23.2 0.9 CA A:9YH602 3.1 20.8 0.9 CAT A:9YH602 3.1 30.7 0.9 CAG A:9YH602 3.3 21.1 0.9 O A:HOH832 3.8 45.6 1.0 CAR A:9YH602 4.1 23.8 0.9 OBA A:9YH602 4.2 34.8 0.9 OXT A:9YH602 4.3 21.6 0.9 OAX A:9YH602 4.3 29.5 0.9 NH2 A:ARG137 4.3 23.0 1.0 O A:HOH1089 4.4 51.1 1.0 CAN A:9YH602 4.4 27.5 0.9 O A:HOH702 4.5 44.0 1.0 CAF A:9YH602 4.7 19.6 0.9

Iron binding site 2 out of 2 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 Iron with other atoms in the Fe 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 B:Fe601 b:22.6 occ:0.67 OAY B:9YH602 1.8 20.2 0.9 OBD B:9YH602 2.1 30.9 0.9 O B:9YH602 2.2 22.3 0.9 N B:9YH602 2.2 27.4 0.9 NAL B:9YH602 2.4 30.9 0.9 O B:HOH989 2.5 35.7 1.0 CAS B:9YH602 2.8 19.9 0.9 CAH B:9YH602 3.0 24.4 0.9 CAJ B:9YH602 3.0 25.0 0.9 CAZ B:9YH602 3.0 33.0 0.9 CAK B:9YH602 3.1 27.6 0.9 C B:9YH602 3.1 18.6 0.9 CAM B:9YH602 3.1 34.5 0.9 CA B:9YH602 3.2 22.9 0.9 CAT B:9YH602 3.2 35.7 0.9 CAG B:9YH602 3.3 24.8 0.9 CAR B:9YH602 4.0 24.4 0.9 OBA B:9YH602 4.2 35.5 0.9 OXT B:9YH602 4.3 21.5 0.9 OAX B:9YH602 4.3 29.0 0.9 NH2 B:ARG137 4.3 21.8 1.0 O B:HOH988 4.5 47.4 1.0 CAN B:9YH602 4.5 34.5 0.9 O B:HOH1076 4.6 48.1 1.0 CAF B:9YH602 4.6 20.5 0.9

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