Iron in PDB 4nao: Crystal Structure of Eash

The structure of Crystal Structure of Eash, PDB code: 4nao was solved by R.Janke, J.Havemann, D.Vogel, U.Keller, B.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.33 / 1.65
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.304, 91.304, 79.189, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 18.2

The structure of Crystal Structure of Eash also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Iron atom in the Crystal Structure of Eash (pdb code 4nao). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Eash, PDB code: 4nao:

Iron binding site 1 out of 1 in the Crystal Structure of Eash


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 Eash within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe404 b:26.7 occ:0.80 NE2 A:HIS217 2.2 21.1 1.0 OD1 A:ASP143 2.2 20.5 1.0 O5 A:AKG402 2.2 30.8 0.8 O A:HOH518 2.4 27.7 1.0 O1 A:AKG402 2.4 48.1 0.8 NE2 A:HIS141 2.6 27.4 1.0 C2 A:AKG402 2.6 40.6 0.8 C1 A:AKG402 2.9 44.6 0.8 CD2 A:HIS217 3.1 17.0 1.0 CE1 A:HIS217 3.2 20.2 1.0 CG A:ASP143 3.2 23.8 1.0 OD2 A:ASP143 3.4 28.1 1.0 CD2 A:HIS141 3.5 22.9 1.0 CE1 A:HIS141 3.5 23.8 1.0 C3 A:AKG402 3.8 45.0 0.8 O2 A:AKG402 4.1 42.5 0.8 CG A:HIS217 4.2 15.2 1.0 ND1 A:HIS217 4.2 16.4 1.0 O A:HOH565 4.2 24.0 1.0 O3 A:AKG402 4.6 35.4 0.8 ND1 A:HIS141 4.6 22.4 1.0 CB A:ASP143 4.6 19.4 1.0 CG A:HIS141 4.6 21.8 1.0 C4 A:AKG402 4.8 42.7 0.8 OE1 A:GLN138 4.9 26.3 1.0 CA A:ASP143 5.0 15.8 1.0

J.Havemann, D.Vogel, B.Loll, U.Keller. Cyclolization of D-Lysergic Acid Alkaloid Peptides. Chem.Biol. V. 21 146 2014.
ISSN: ISSN 1074-5521
PubMed: 24361048
DOI: 10.1016/J.CHEMBIOL.2013.11.008