Fluorine in PDB 3lb4: Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin

The structure of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin, PDB code: 3lb4 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 / 1.56
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.783, 67.495, 67.836, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23.6

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

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin (pdb code 3lb4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin, PDB code: 3lb4:
Jump to Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F binding site number 1 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:F191 b:39.8 occ:0.45 F1 A:FPN191 0.0 39.8 0.5 C4 A:FPN191 1.3 39.4 0.5 O A:HOH562 2.2 10.9 0.2 C3 A:FPN191 2.4 40.0 0.5 C5 A:FPN191 2.4 40.0 0.5 CE1 A:PHE21 3.5 15.3 1.0 C2 A:FPN191 3.6 39.5 0.5 C6 A:FPN191 3.7 40.0 0.5 NC A:HEM139 3.7 16.6 1.0 CG1 A:VAL59 3.7 11.4 1.0 CD1 A:PHE21 3.8 15.1 1.0 C1C A:HEM139 3.9 15.3 1.0 NE2 A:HIS55 3.9 18.8 0.6 CZ A:PHE35 4.0 16.5 1.0 CG2 A:VAL59 4.0 12.0 1.0 C4C A:HEM139 4.1 14.4 1.0 FE A:HEM139 4.1 15.2 1.0 C1 A:FPN191 4.1 40.0 0.5 CE2 A:PHE35 4.2 18.2 1.0 CHC A:HEM139 4.3 13.7 1.0 C2C A:HEM139 4.3 14.1 1.0 NB A:HEM139 4.4 12.2 1.0 CB A:VAL59 4.4 11.3 1.0 CE1 A:HIS55 4.4 17.0 0.6 C3C A:HEM139 4.4 15.2 1.0 C4B A:HEM139 4.5 10.8 1.0 CZ A:PHE21 4.5 15.7 1.0 ND A:HEM139 4.7 13.2 1.0 CHD A:HEM139 4.7 16.0 1.0 C1D A:HEM139 4.9 15.0 1.0 CD2 A:LEU100 4.9 13.5 1.0 CG A:PHE21 4.9 12.7 1.0

Fluorine 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 Fluorine with other atoms in the F binding site number 2 of Two-Site Competitive Inhibition in Dehaloperoxidase-Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:F192 b:69.7 occ:0.80 F1 B:FPN192 0.0 69.7 0.8 C4 B:FPN192 1.3 69.8 0.8 O B:HOH563 2.1 2.0 0.1 C5 B:FPN192 2.4 69.7 0.8 C3 B:FPN192 2.4 69.8 0.8 CE1 B:PHE21 2.9 17.9 0.5 CG2 B:VAL59 3.3 10.7 1.0 CZ B:PHE21 3.4 16.6 0.5 CG1 B:VAL59 3.5 9.4 1.0 CD1 B:PHE21 3.6 16.8 0.5 C6 B:FPN192 3.6 69.3 0.8 C2 B:FPN192 3.7 69.6 0.8 CE1 B:PHE21 3.8 14.5 0.5 CE1 B:HIS55 3.8 15.1 0.2 NE2 B:HIS55 3.9 12.7 0.2 NC B:HEM139 3.9 18.6 1.0 CB B:VAL59 4.0 10.4 1.0 CD1 B:PHE21 4.0 14.1 0.5 C1 B:FPN192 4.1 69.5 0.8 CZ B:PHE35 4.1 26.0 0.5 FE B:HEM139 4.2 17.5 1.0 C1C B:HEM139 4.2 13.4 1.0 C4C B:HEM139 4.3 15.1 1.0 NB B:HEM139 4.4 13.8 1.0 CE2 B:PHE21 4.4 17.2 0.5 CZ B:PHE35 4.5 22.3 0.5 CZ B:PHE21 4.5 13.4 0.5 CHC B:HEM139 4.5 15.6 1.0 CG B:PHE21 4.5 14.5 0.5 ND B:HEM139 4.6 15.4 1.0 C4B B:HEM139 4.6 12.9 1.0 CE2 B:PHE35 4.6 20.9 0.5 C2C B:HEM139 4.7 16.2 1.0 CHD B:HEM139 4.8 18.5 1.0 CE1 B:PHE35 4.8 26.2 0.5 C3C B:HEM139 4.8 17.9 1.0 CD2 B:PHE21 4.9 16.8 0.5 C1D B:HEM139 4.9 17.6 1.0 CG B:PHE21 4.9 12.9 0.5 ND1 B:HIS55 4.9 14.5 0.2 CE2 B:PHE35 5.0 25.8 0.5 NA B:HEM139 5.0 19.0 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