Iron in PDB 5on4: Crystal Structure of Nika in Complex with Fe-L1 (N-(2-Hydroxybenzyl)- N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid)

The structure of Crystal Structure of Nika in Complex with Fe-L1 (N-(2-Hydroxybenzyl)- N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid), PDB code: 5on4 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)	45.44 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.690, 94.121, 129.545, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 26.7

The binding sites of Iron atom in the Crystal Structure of Nika in Complex with Fe-L1 (N-(2-Hydroxybenzyl)- N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid) (pdb code 5on4). 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-L1 (N-(2-Hydroxybenzyl)- N'-(2-Thiomethylbenzyl)-N,N'-Ethylenediamine Diacetic Acid), PDB code: 5on4:
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-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 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:61.2 occ:1.00 OAY A:9YK602 2.0 75.6 1.0 O3 A:GOL603 2.2 85.0 1.0 O A:9YK602 2.2 57.1 1.0 N A:9YK602 2.3 74.4 1.0 CAM A:9YK602 2.4 0.2 1.0 NAL A:9YK602 2.4 90.8 1.0 CAJ A:9YK602 2.8 74.2 1.0 OBA A:9YK602 2.9 70.3 1.0 SBB A:9YK602 3.1 0.7 1.0 CAK A:9YK602 3.1 81.8 1.0 CAS A:9YK602 3.1 51.4 1.0 CAH A:9YK602 3.1 68.7 1.0 C A:9YK602 3.2 56.4 1.0 CA A:9YK602 3.3 68.1 1.0 CAN A:9YK602 3.4 0.6 1.0 C3 A:GOL603 3.5 77.4 1.0 CAG A:9YK602 3.5 52.9 1.0 CAT A:9YK602 3.6 87.2 1.0 CAU A:9YK602 3.7 0.4 1.0 CAZ A:9YK602 3.8 78.1 1.0 CBE A:9YK602 3.9 0.6 1.0 C1 A:GOL603 4.1 76.6 1.0 CAR A:9YK602 4.3 62.9 1.0 C2 A:GOL603 4.3 65.2 1.0 O1 A:GOL603 4.4 70.2 1.0 OXT A:9YK602 4.4 55.2 1.0 NH2 A:ARG137 4.5 54.1 1.0 O2 A:GOL603 4.6 81.3 1.0 CAO A:9YK602 4.6 0.3 1.0 CAF A:9YK602 4.9 61.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Nika in Complex with 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 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:51.7 occ:1.00 O B:9YK602 2.0 50.3 1.0 OAY B:9YK602 2.1 60.1 1.0 OBA B:9YK602 2.2 57.7 1.0 NAL B:9YK602 2.3 50.9 1.0 N B:9YK602 2.3 56.5 1.0 CAM B:9YK602 2.9 55.2 1.0 CAJ B:9YK602 2.9 43.0 1.0 CAK B:9YK602 2.9 60.3 1.0 C B:9YK602 3.0 50.0 1.0 CAS B:9YK602 3.1 44.5 1.0 CA B:9YK602 3.2 57.3 1.0 CAZ B:9YK602 3.2 63.0 1.0 O1 B:GOL603 3.2 65.2 1.0 CAT B:9YK602 3.2 56.9 1.0 CAH B:9YK602 3.3 52.6 1.0 CAG B:9YK602 3.6 53.2 1.0 OXT B:9YK602 4.2 63.8 1.0 CAR B:9YK602 4.3 48.7 1.0 C1 B:GOL603 4.3 74.2 1.0 NH2 B:ARG137 4.3 52.4 1.0 CAN B:9YK602 4.4 55.0 1.0 OBD B:9YK602 4.4 73.0 1.0 CAF B:9YK602 5.0 49.2 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