Bromine in PDB 3lb2: Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin

The structure of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin, PDB code: 3lb2 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 / 1.06
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.007, 67.358, 69.420, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 18.3

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

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin (pdb code 3lb2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin, PDB code: 3lb2:
Jump to Bromine binding site number: 1; 2;

Bromine 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 Bromine with other atoms in the Br binding site number 1 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br191 b:13.5 occ:0.56 BR4 A:BML191 0.0 13.5 0.6 C4 A:BML191 1.9 12.0 0.9 O A:HOH741 2.3 29.4 0.1 C5 A:BML191 2.8 12.0 0.7 C3 A:BML191 2.8 12.6 0.9 CD1 A:PHE21 3.6 8.0 0.5 CE1 A:PHE21 3.7 8.2 0.5 C1C A:HEM139 3.9 7.2 1.0 CG1 A:VAL59 4.0 7.4 1.0 CD1 A:PHE21 4.0 6.1 0.5 NC A:HEM139 4.0 6.9 1.0 CE1 A:PHE21 4.1 6.7 0.5 C2C A:HEM139 4.1 8.4 1.0 C6 A:BML191 4.1 13.0 0.9 C2 A:BML191 4.1 13.3 0.9 CD2 A:LEU100 4.2 9.1 1.0 CHC A:HEM139 4.2 6.9 1.0 C4C A:HEM139 4.3 7.4 1.0 C3C A:HEM139 4.4 7.8 1.0 CD1 A:LEU100 4.5 9.8 1.0 C4B A:HEM139 4.6 6.4 1.0 CZ A:PHE35 4.6 10.3 1.0 C1 A:BML191 4.6 13.3 0.9 CMC A:HEM139 4.8 9.3 1.0 CG2 A:VAL59 4.8 7.6 1.0 CG A:PHE21 4.8 6.1 0.5 NB A:HEM139 4.8 6.3 1.0 CG A:PHE21 4.9 5.8 0.5 CB A:VAL59 4.9 6.6 1.0 CE2 A:PHE24 4.9 8.3 0.5 CD2 A:PHE24 4.9 7.9 0.5 CZ A:PHE21 4.9 7.5 0.5 FE A:HEM139 4.9 6.9 1.0 CE2 A:PHE60 4.9 8.4 1.0 CG A:LEU100 5.0 8.1 1.0 CZ A:PHE21 5.0 7.0 0.5 CE2 A:PHE24 5.0 7.6 0.5

Bromine 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 Bromine with other atoms in the Br binding site number 2 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Br192 b:12.9 occ:0.52 BR4 B:BML192 0.0 12.9 0.5 C4 B:BML192 1.9 12.4 1.0 C5 B:BML192 2.8 12.7 1.0 C3 B:BML192 2.8 12.2 1.0 C1C B:HEM139 3.8 7.0 1.0 CD1 B:PHE21 3.9 7.2 1.0 CE1 B:PHE21 3.9 7.8 1.0 CD2 B:LEU100 4.0 8.0 1.0 CG1 B:VAL59 4.0 6.5 1.0 C2C B:HEM139 4.0 7.8 1.0 CHC B:HEM139 4.0 7.1 1.0 NC B:HEM139 4.1 7.2 1.0 C6 B:BML192 4.1 12.6 1.0 C2 B:BML192 4.1 12.9 1.0 CD1 B:LEU100 4.2 8.2 1.0 C3C B:HEM139 4.4 8.0 1.0 C4C B:HEM139 4.4 7.2 1.0 C4B B:HEM139 4.5 6.3 1.0 CMC B:HEM139 4.6 9.1 1.0 C1 B:BML192 4.6 12.6 1.0 CG B:LEU100 4.7 6.9 1.0 CZ B:PHE35 4.8 10.7 0.5 NB B:HEM139 4.8 6.4 1.0 CG B:PHE21 4.8 6.2 1.0 CZ B:PHE21 4.8 8.0 1.0 CG2 B:VAL59 4.8 7.0 1.0 CB B:VAL59 4.9 6.0 1.0 CZ B:PHE35 4.9 10.6 0.5

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