Iodine 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:

Iron

(Fe)

2 atoms

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

Iodine 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 Iodine with other atoms in the I binding site number 1 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:I191 b:13.9 occ:0.60 I1 A:IOL191 0.0 13.9 0.6 C1 A:IOL191 2.1 15.6 0.9 C6 A:IOL191 3.0 15.7 0.9 C2 A:IOL191 3.0 15.9 0.8 CD1 A:PHE21 3.8 11.6 1.0 CE1 A:PHE21 3.8 12.4 1.0 C1C A:HEM139 3.9 10.7 1.0 NC A:HEM139 4.1 11.6 1.0 C2C A:HEM139 4.1 10.4 1.0 CG1 A:VAL59 4.1 9.3 1.0 CD2 A:LEU100 4.1 10.7 1.0 CHC A:HEM139 4.2 11.6 1.0 CD1 A:LEU100 4.2 8.7 1.0 C5 A:IOL191 4.3 16.6 1.0 C3C A:HEM139 4.3 11.7 1.0 C3 A:IOL191 4.3 16.2 1.0 C4C A:HEM139 4.4 12.1 1.0 CE2 A:PHE24 4.5 9.9 1.0 CD2 A:PHE24 4.6 9.7 1.0 CZ A:PHE35 4.6 14.3 1.0 CMC A:HEM139 4.6 10.8 1.0 C4B A:HEM139 4.7 11.2 1.0 CG A:LEU100 4.8 9.7 1.0 C4 A:IOL191 4.9 15.7 1.0 CG A:PHE21 4.9 9.7 1.0 CG2 A:VAL59 4.9 9.6 1.0 CZ A:PHE21 4.9 10.7 1.0 NB A:HEM139 4.9 11.7 1.0 CE2 A:PHE60 5.0 10.0 1.0

Iodine 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 Iodine with other atoms in the I binding site number 2 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:I192 b:11.3 occ:0.55 I1 B:IOL192 0.0 11.3 0.6 C1 B:IOL192 2.1 14.6 1.0 C2 B:IOL192 3.0 15.7 1.0 C6 B:IOL192 3.1 14.0 1.0 C1C B:HEM139 3.8 10.0 1.0 CE1 B:PHE21 3.8 10.0 1.0 CD1 B:PHE21 3.9 9.9 1.0 CD2 B:LEU100 3.9 9.3 1.0 C2C B:HEM139 3.9 10.0 1.0 CG1 B:VAL59 4.0 7.0 1.0 CHC B:HEM139 4.0 9.7 1.0 NC B:HEM139 4.1 10.0 1.0 CD1 B:LEU100 4.3 10.1 1.0 C3C B:HEM139 4.3 9.8 1.0 C3 B:IOL192 4.4 15.2 1.0 C5 B:IOL192 4.4 14.6 1.0 C4C B:HEM139 4.4 10.3 1.0 CMC B:HEM139 4.4 9.1 1.0 C4B B:HEM139 4.5 9.6 1.0 CG B:LEU100 4.7 8.7 1.0 CE2 B:PHE24 4.8 8.0 0.6 CZ B:PHE35 4.8 19.1 1.0 CE2 B:PHE24 4.8 7.6 0.4 CZ B:PHE21 4.8 9.5 1.0 CD2 B:PHE24 4.8 8.6 0.6 CG B:PHE21 4.8 7.8 1.0 NB B:HEM139 4.9 10.1 1.0 CG2 B:VAL59 4.9 6.9 1.0 C4 B:IOL192 4.9 14.6 1.0 CD2 B:PHE24 4.9 8.0 0.4 CB B:VAL59 4.9 6.7 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