Iron in PDB 3lb3: Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin

The structure of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin, PDB code: 3lb3 was solved by V.S.De Serrano, S.Franzen, M.K.Thompson, M.F.Davis, F.P.Nicoletti, 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 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.201, 67.210, 68.724, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.3

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

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin (pdb code 3lb3). 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: 3lb3:
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:18.6 occ:1.00 FE A:HEM139 0.0 18.6 1.0 NC A:HEM139 2.0 16.6 1.0 ND A:HEM139 2.1 18.1 1.0 NA A:HEM139 2.1 16.6 1.0 NB A:HEM139 2.1 16.6 1.0 NE2 A:HIS89 2.1 20.5 1.0 C4C A:HEM139 3.0 17.3 1.0 C1A A:HEM139 3.1 18.5 1.0 C1C A:HEM139 3.1 15.3 1.0 C1D A:HEM139 3.1 18.4 1.0 C4D A:HEM139 3.1 18.9 1.0 CE1 A:HIS89 3.1 22.4 1.0 C4B A:HEM139 3.1 15.5 1.0 CD2 A:HIS89 3.1 23.4 1.0 C1B A:HEM139 3.1 15.3 1.0 C4A A:HEM139 3.1 17.2 1.0 CHD A:HEM139 3.4 18.1 1.0 CHA A:HEM139 3.4 17.6 1.0 CHC A:HEM139 3.5 18.2 1.0 CHB A:HEM139 3.5 16.6 1.0 C5 A:4CH191 4.0 84.8 1.0 CL9 A:4CH191 4.2 85.4 1.0 ND1 A:HIS89 4.2 22.7 1.0 CG A:HIS89 4.3 23.4 1.0 C3C A:HEM139 4.3 17.9 1.0 C2C A:HEM139 4.3 15.2 1.0 C2A A:HEM139 4.3 18.9 1.0 CG2 A:VAL59 4.3 15.2 1.0 C2D A:HEM139 4.3 19.4 1.0 C3D A:HEM139 4.3 19.6 1.0 C3A A:HEM139 4.3 17.4 1.0 C2B A:HEM139 4.3 15.6 1.0 C3B A:HEM139 4.3 15.7 1.0 C4 A:4CH191 4.6 84.3 1.0 CE A:MET86 4.8 25.6 1.0 CG1 A:VAL59 4.9 16.1 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:17.6 occ:1.00 FE B:HEM139 0.0 17.6 1.0 NB B:HEM139 2.1 17.1 1.0 NC B:HEM139 2.1 17.6 1.0 ND B:HEM139 2.1 18.5 1.0 NA B:HEM139 2.1 17.2 1.0 NE2 B:HIS89 2.1 19.5 1.0 C4C B:HEM139 3.1 18.0 1.0 CE1 B:HIS89 3.1 19.6 1.0 C4B B:HEM139 3.1 17.3 1.0 C1D B:HEM139 3.1 19.4 1.0 C1B B:HEM139 3.1 17.6 1.0 C4A B:HEM139 3.1 16.9 1.0 C4D B:HEM139 3.1 20.0 1.0 C1C B:HEM139 3.1 18.1 1.0 C1A B:HEM139 3.1 18.7 1.0 CD2 B:HIS89 3.2 18.6 1.0 CHD B:HEM139 3.4 18.6 1.0 CHB B:HEM139 3.4 18.4 1.0 CHC B:HEM139 3.5 18.1 1.0 CHA B:HEM139 3.5 15.6 1.0 C3 B:4CH192 3.7 51.8 1.0 ND1 B:HIS89 4.2 19.5 1.0 C2 B:4CH192 4.2 50.9 1.0 CG2 B:VAL59 4.3 14.9 1.0 CG B:HIS89 4.3 19.6 1.0 C3B B:HEM139 4.3 17.9 1.0 C2B B:HEM139 4.3 16.8 1.0 C3C B:HEM139 4.3 18.6 1.0 C2D B:HEM139 4.3 18.6 1.0 C3D B:HEM139 4.3 19.7 1.0 C3A B:HEM139 4.3 15.3 1.0 C2C B:HEM139 4.3 17.5 1.0 C2A B:HEM139 4.3 18.3 1.0 CE B:MET86 4.6 18.8 1.0 C4 B:4CH192 4.6 50.5 0.9 CG1 B:VAL59 4.9 14.7 1.0 CL9 B:4CH192 4.9 53.0 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