Iron in PDB 1b71: Rubrerythrin

The structure of Rubrerythrin, PDB code: 1b71 was solved by L.C.Sieker, M.Holmes, I.Le Trong, S.Turley, B.D.Santarsiero, M.-Y.Liu, J.Legall, R.E.Stenkamp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	49.300, 81.300, 100.100, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / n/a

The structure of Rubrerythrin also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Iron atom in the Rubrerythrin (pdb code 1b71). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Rubrerythrin, PDB code: 1b71:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Rubrerythrin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Rubrerythrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe192 b:20.0 occ:1.00 SG A:CYS174 2.3 16.6 1.0 SG A:CYS161 2.3 27.1 1.0 SG A:CYS177 2.3 25.1 1.0 SG A:CYS158 2.3 21.1 1.0 CB A:CYS174 3.0 10.3 1.0 CB A:CYS158 3.2 24.0 1.0 CB A:CYS177 3.2 18.5 1.0 CB A:CYS161 3.3 21.4 1.0 N A:CYS177 3.4 34.7 1.0 N A:CYS161 3.7 18.8 1.0 CA A:CYS177 3.9 23.0 1.0 CA A:CYS161 4.0 14.9 1.0 CB A:TYR163 4.1 25.3 1.0 CB A:ALA176 4.3 31.5 1.0 CA A:CYS174 4.4 18.6 1.0 C A:ALA176 4.5 41.0 1.0 C A:CYS161 4.6 22.9 1.0 CB A:ASN160 4.6 19.1 1.0 CA A:CYS158 4.6 15.3 1.0 C A:CYS177 4.6 24.4 1.0 C A:ASN160 4.6 27.7 1.0 N A:TYR163 4.7 18.6 1.0 N A:GLY162 4.8 21.0 1.0 N A:ALA178 4.8 24.4 1.0 CA A:ALA176 4.8 35.6 1.0 ND2 A:ASN160 4.8 16.0 1.0 N A:ALA176 4.8 23.7 1.0 O A:HOH285 5.0 52.9 0.6 C A:CYS174 5.0 33.7 1.0

Iron binding site 2 out of 2 in the Rubrerythrin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Rubrerythrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe193 b:38.2 occ:0.80 OE2 A:GLU94 2.0 53.6 1.0 OE1 A:GLU94 2.0 48.9 1.0 OE1 A:GLU128 2.0 35.8 1.0 OE1 A:GLU53 2.0 26.8 1.0 ND1 A:HIS131 2.1 27.7 1.0 O A:HOH196 2.2 34.5 1.0 CD A:GLU94 2.4 39.6 1.0 CD A:GLU128 2.9 35.6 1.0 CE1 A:HIS131 3.0 24.4 1.0 CD A:GLU53 3.2 26.9 1.0 CG A:HIS131 3.3 20.1 1.0 OE2 A:GLU128 3.5 42.6 1.0 ZN A:ZN194 3.6 32.8 0.6 CB A:HIS131 3.7 22.8 1.0 OE2 A:GLU53 3.8 30.3 1.0 CG A:GLU94 3.9 24.1 1.0 CA A:GLU128 4.0 12.4 1.0 CG A:GLU128 4.0 23.1 1.0 CB A:GLU128 4.0 19.6 1.0 NE2 A:HIS131 4.2 12.5 1.0 O A:HOH365 4.2 86.9 1.0 OH A:TYR27 4.3 14.1 1.0 CD2 A:HIS131 4.3 20.0 1.0 CG2 A:THR49 4.4 5.6 1.0 CG A:GLU53 4.4 17.4 1.0 CE2 A:TYR27 4.4 10.8 1.0 OE1 A:GLU97 4.5 36.1 1.0 CE1 A:HIS56 4.7 16.9 1.0 CB A:GLU94 4.8 18.9 1.0 N A:GLU128 4.8 10.8 1.0 OE1 A:GLU20 4.8 35.7 0.6 CZ A:TYR27 4.9 7.4 1.0 ND1 A:HIS56 4.9 14.9 1.0 O A:ALA127 5.0 14.1 1.0 O A:GLU128 5.0 15.8 1.0

L.C.Sieker, M.Holmes, I.Le Trong, S.Turley, B.D.Santarsiero, M.Y.Liu, J.Legall, R.E.Stenkamp. Alternative Metal-Binding Sites in Rubrerythrin. Nat.Struct.Biol. V. 6 308 1999.
ISSN: ISSN 1072-8368
PubMed: 10201393
DOI: 10.1038/7538