Iron in PDB 3lb1: Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin

The structure of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin, PDB code: 3lb1 was solved by V.S.De Serrano, S.Franzen, M.K.Thompson, M.F.Davis, F.P.Niccoletti, B.D.Howes, G.Smulevich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.838, 67.254, 69.128, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.7

The structure of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin also contains other interesting chemical elements:

Iodine

(I)

2 atoms

The binding sites of Iron atom in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin (pdb code 3lb1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin, PDB code: 3lb1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe139 b:13.1 occ:1.00 FE A:HEM139 0.0 13.1 1.0 NA A:HEM139 2.1 12.5 1.0 NC A:HEM139 2.1 11.6 1.0 ND A:HEM139 2.1 13.1 1.0 NB A:HEM139 2.1 11.7 1.0 NE2 A:HIS89 2.1 13.1 1.0 CE1 A:HIS89 3.1 13.9 1.0 C1A A:HEM139 3.1 12.9 1.0 C4B A:HEM139 3.1 11.2 1.0 C1C A:HEM139 3.1 10.7 1.0 CD2 A:HIS89 3.1 15.7 1.0 C4D A:HEM139 3.1 13.0 1.0 C4C A:HEM139 3.1 12.1 1.0 C1D A:HEM139 3.1 12.9 1.0 C4A A:HEM139 3.1 12.6 1.0 C1B A:HEM139 3.1 11.4 1.0 CHA A:HEM139 3.4 12.5 1.0 CHC A:HEM139 3.4 11.6 1.0 CHD A:HEM139 3.5 12.6 1.0 CHB A:HEM139 3.5 11.8 1.0 C2 A:IOL191 3.7 15.9 0.8 ND1 A:HIS89 4.2 14.4 1.0 CG A:HIS89 4.2 15.3 1.0 C3 A:IOL191 4.3 16.2 1.0 C2A A:HEM139 4.3 13.0 1.0 C2C A:HEM139 4.3 10.4 1.0 C3B A:HEM139 4.3 11.0 1.0 C3A A:HEM139 4.3 12.5 1.0 C3C A:HEM139 4.3 11.7 1.0 C3D A:HEM139 4.3 14.5 1.0 C2D A:HEM139 4.3 13.4 1.0 C2B A:HEM139 4.4 9.9 1.0 CG2 A:VAL59 4.4 9.6 1.0 CE A:MET86 4.7 18.6 1.0 C1 A:IOL191 4.7 15.6 0.9 CG1 A:VAL59 4.9 9.3 1.0

Iron binding site 2 out of 2 in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe139 b:10.9 occ:1.00 FE B:HEM139 0.0 10.9 1.0 NB B:HEM139 2.1 10.1 1.0 NA B:HEM139 2.1 10.3 1.0 NC B:HEM139 2.1 10.0 1.0 ND B:HEM139 2.1 11.0 1.0 NE2 B:HIS89 2.2 11.2 1.0 C4B B:HEM139 3.1 9.6 1.0 C4A B:HEM139 3.1 9.8 1.0 C1B B:HEM139 3.1 9.4 1.0 C1C B:HEM139 3.1 10.0 1.0 C4C B:HEM139 3.1 10.3 1.0 CE1 B:HIS89 3.1 12.2 1.0 C1A B:HEM139 3.1 10.4 1.0 C1D B:HEM139 3.1 10.7 1.0 C4D B:HEM139 3.1 10.5 1.0 CD2 B:HIS89 3.2 11.4 1.0 CHB B:HEM139 3.4 10.0 1.0 CHC B:HEM139 3.4 9.7 1.0 CHD B:HEM139 3.5 10.0 1.0 CHA B:HEM139 3.5 10.5 1.0 C6 B:IOL192 3.8 14.0 1.0 ND1 B:HIS89 4.2 11.9 1.0 CG B:HIS89 4.3 12.4 1.0 C3B B:HEM139 4.3 9.3 1.0 C2B B:HEM139 4.3 9.1 1.0 C3A B:HEM139 4.3 9.8 1.0 C2C B:HEM139 4.3 10.0 1.0 C3C B:HEM139 4.3 9.8 1.0 C2A B:HEM139 4.3 11.1 1.0 C5 B:IOL192 4.3 14.6 1.0 CG2 B:VAL59 4.4 6.9 1.0 C2D B:HEM139 4.4 11.8 1.0 C3D B:HEM139 4.4 11.4 1.0 CE B:MET86 4.6 11.7 1.0 C1 B:IOL192 4.7 14.6 1.0 CG1 B:VAL59 4.9 7.0 1.0

M.K.Thompson, M.F.Davis, V.De Serrano, F.P.Nicoletti, B.D.Howes, G.Smulevich, S.Franzen. Internal Binding of Halogenated Phenols in Dehaloperoxidase-Hemoglobin Inhibits Peroxidase Function. Biophys.J. V. 99 1586 2010.
ISSN: ISSN 0006-3495
PubMed: 20816071
DOI: 10.1016/J.BPJ.2010.05.041