Iron in PDB 2pya: Ultra-High Resolution Structure of P. Abyssi Rubredoxin W4L/R5S/A44S

The structure of Ultra-High Resolution Structure of P. Abyssi Rubredoxin W4L/R5S/A44S, PDB code: 2pya was solved by H.Boenisch, R.Ladenstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 0.86
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	25.385, 39.812, 45.117, 90.00, 90.00, 90.00
R / Rfree (%)	9.8 / 10.5

The structure of Ultra-High Resolution Structure of P. Abyssi Rubredoxin W4L/R5S/A44S also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Iron atom in the Ultra-High Resolution Structure of P. Abyssi Rubredoxin W4L/R5S/A44S (pdb code 2pya). 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 Ultra-High Resolution Structure of P. Abyssi Rubredoxin W4L/R5S/A44S, PDB code: 2pya:

Iron binding site 1 out of 1 in the Ultra-High Resolution Structure of P. Abyssi Rubredoxin W4L/R5S/A44S


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ultra-High Resolution Structure of P. Abyssi Rubredoxin W4L/R5S/A44S within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe54 b:2.1 occ:1.00 SG A:CYS9 2.3 2.5 1.0 SG A:CYS42 2.3 2.4 1.0 SG A:CYS6 2.3 2.6 1.0 SG A:CYS39 2.3 2.2 1.0 CB A:CYS39 3.2 2.2 1.0 HB2 A:CYS39 3.2 2.7 1.0 CB A:CYS6 3.3 2.7 1.0 HB3 A:CYS6 3.3 3.2 1.0 HB3 A:CYS39 3.3 2.7 1.0 HB3 A:CYS9 3.3 3.2 1.0 HB2 A:CYS6 3.4 3.2 1.0 HB3 A:CYS42 3.4 2.9 1.0 H A:CYS42 3.4 2.7 1.0 CB A:CYS9 3.4 2.6 1.0 CB A:CYS42 3.5 2.4 1.0 HB3 A:TYR11 3.5 3.1 1.0 H A:CYS9 3.6 3.0 1.0 HB2 A:SER44 3.8 4.2 1.0 N A:CYS9 3.8 2.5 1.0 HB A:ILE8 3.9 4.0 1.0 N A:CYS42 3.9 2.2 1.0 HB2 A:LEU41 3.9 3.3 1.0 CA A:CYS9 4.1 2.3 1.0 H A:SER44 4.2 3.0 1.0 CA A:CYS42 4.2 2.2 1.0 HG A:SER44 4.2 6.0 1.0 HB2 A:TYR11 4.2 3.1 1.0 HB2 A:CYS9 4.2 3.2 1.0 HB2 A:CYS42 4.3 2.9 1.0 H A:TYR11 4.3 2.9 1.0 H A:ILE8 4.3 3.1 1.0 CB A:TYR11 4.3 2.6 1.0 HZ A:PHE49 4.4 3.5 1.0 C A:ILE8 4.5 2.6 1.0 H A:LEU41 4.5 2.7 1.0 C A:CYS9 4.7 2.5 1.0 CA A:CYS39 4.7 2.2 1.0 CA A:CYS6 4.7 2.5 1.0 CB A:SER44 4.7 3.5 1.0 H A:GLY43 4.8 2.8 1.0 HD2 A:TYR11 4.8 3.0 1.0 C A:CYS42 4.8 2.2 1.0 CB A:ILE8 4.8 3.3 1.0 O A:CYS9 4.8 4.8 1.0 OG A:SER44 4.8 4.0 1.0 CB A:LEU41 4.9 2.7 1.0 N A:ILE8 5.0 2.6 1.0 C A:LEU41 5.0 2.6 1.0 CA A:ILE8 5.0 2.7 1.0 HA A:CYS39 5.0 2.6 1.0

H.Bonisch, C.L.Schmidt, P.Bianco, R.Ladenstein. Ultrahigh-Resolution Study on Pyrococcus Abyssi Rubredoxin: II. Introduction of An O-H...Sgamma-Fe Hydrogen Bond Increased the Reduction Potential By 65 Mv. J.Biol.Inorg.Chem. V. 12 1163 2007.
ISSN: ISSN 0949-8257
PubMed: 17712580
DOI: 10.1007/S00775-007-0289-8