Chlorine 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:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin (pdb code 3lb3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin, PDB code: 3lb3:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl binding site number 1 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl191 b:85.4 occ:1.00 CL9 A:4CH191 0.0 85.4 1.0 C4 A:4CH191 1.8 84.3 1.0 C5 A:4CH191 2.8 84.8 1.0 C3 A:4CH191 2.8 85.0 1.0 CG1 A:VAL59 3.4 16.1 1.0 NC A:HEM139 3.6 16.6 1.0 CE1 A:PHE21 3.6 16.0 1.0 CG2 A:VAL59 3.7 15.2 1.0 C1C A:HEM139 3.8 15.3 1.0 CD1 A:PHE21 3.9 15.7 1.0 C4C A:HEM139 4.0 17.3 1.0 CB A:VAL59 4.0 14.9 1.0 C6 A:4CH191 4.1 84.5 1.0 C2 A:4CH191 4.1 84.2 1.0 CZ A:PHE35 4.2 21.6 1.0 FE A:HEM139 4.2 18.6 1.0 CHC A:HEM139 4.2 18.2 1.0 CE2 A:PHE35 4.3 21.1 1.0 C2C A:HEM139 4.4 15.2 1.0 NB A:HEM139 4.4 16.6 1.0 C3C A:HEM139 4.4 17.9 1.0 C4B A:HEM139 4.4 15.5 1.0 ND A:HEM139 4.5 18.1 1.0 CHD A:HEM139 4.5 18.1 1.0 C1 A:4CH191 4.6 84.1 1.0 CZ A:PHE21 4.6 15.8 1.0 C1D A:HEM139 4.7 18.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl binding site number 2 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl192 b:53.0 occ:1.00 CL9 B:4CH192 0.0 53.0 1.0 C4 B:4CH192 1.8 50.5 0.9 C5 B:4CH192 2.8 52.5 0.8 C3 B:4CH192 2.8 51.8 1.0 CE1 B:PHE21 3.6 19.0 1.0 CD1 B:PHE21 3.7 18.0 1.0 CG1 B:VAL59 3.7 14.7 1.0 C1C B:HEM139 3.9 18.1 1.0 C2 B:4CH192 4.1 50.9 1.0 C6 B:4CH192 4.1 50.9 1.0 NC B:HEM139 4.1 17.6 1.0 CHC B:HEM139 4.2 18.1 1.0 CD2 B:LEU100 4.2 15.4 1.0 C2C B:HEM139 4.2 17.5 1.0 CG2 B:VAL59 4.4 14.9 1.0 CD1 B:LEU100 4.4 15.9 1.0 CZ B:PHE21 4.4 17.0 1.0 C4C B:HEM139 4.5 18.0 1.0 CB B:VAL59 4.5 14.2 1.0 C3C B:HEM139 4.5 18.6 1.0 C4B B:HEM139 4.5 17.3 1.0 CG B:PHE21 4.6 16.2 1.0 C1 B:4CH192 4.6 50.2 1.0 NB B:HEM139 4.7 17.1 1.0 CZ B:PHE35 4.8 26.2 1.0 CMC B:HEM139 4.8 18.2 1.0 FE B:HEM139 4.9 17.6 1.0 CG B:LEU100 4.9 15.5 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