Chlorine in PDB 3whn: Hemerythrin-Like Domain of Dcrh I119H Mutant (Met)

The structure of Hemerythrin-Like Domain of Dcrh I119H Mutant (Met), PDB code: 3whn was solved by Y.Okamoto, A.Onoda, H.Sugimoto, Y.Takano, S.Hirota, D.M.Kurtz Jr., Y.Shiro, T.Hayashi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	33.573, 44.082, 46.715, 92.71, 102.59, 90.02
R / Rfree (%)	19.3 / 24.8

The structure of Hemerythrin-Like Domain of Dcrh I119H Mutant (Met) also contains other interesting chemical elements:

Iron	(Fe)	4 atoms
Calcium	(Ca)	2 atoms

The binding sites of Chlorine atom in the Hemerythrin-Like Domain of Dcrh I119H Mutant (Met) (pdb code 3whn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hemerythrin-Like Domain of Dcrh I119H Mutant (Met), PDB code: 3whn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hemerythrin-Like Domain of Dcrh I119H Mutant (Met)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hemerythrin-Like Domain of Dcrh I119H Mutant (Met) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:8.1 occ:1.00 CL A:CFO201 0.0 8.1 1.0 FE2 A:CFO201 2.4 7.5 1.0 O A:CFO201 3.0 7.0 1.0 NE2 A:HIS23 3.2 5.7 1.0 NE2 A:HIS59 3.4 4.5 1.0 CD2 A:HIS23 3.4 5.7 1.0 CG A:MET120 3.5 9.0 1.0 CD1 A:LEU115 3.5 9.1 1.0 OD2 A:ASP123 3.6 7.7 1.0 CD2 A:HIS59 3.6 4.5 1.0 CD2 A:HIS119 3.8 8.2 1.0 CE1 A:PHE60 4.0 6.2 1.0 CE A:MET120 4.0 9.0 1.0 CD1 A:LEU26 4.0 6.4 1.0 CG A:LEU115 4.2 9.4 1.0 CE1 A:HIS23 4.3 5.5 1.0 CE1 A:HIS59 4.5 4.5 1.0 CG A:HIS23 4.6 5.7 1.0 SD A:MET120 4.6 9.2 1.0 CB A:MET120 4.6 9.4 1.0 CA A:MET120 4.6 9.5 1.0 NE2 A:HIS119 4.6 8.0 1.0 N A:MET120 4.6 8.8 1.0 FE1 A:CFO201 4.7 7.7 1.0 CG A:ASP123 4.7 7.8 1.0 O A:LEU115 4.7 10.3 1.0 CD1 A:PHE60 4.8 6.2 1.0 CG A:HIS119 4.8 8.3 1.0 CD2 A:LEU115 4.8 9.0 1.0 CG A:HIS59 4.9 4.7 1.0 CZ A:PHE60 4.9 6.4 1.0 OE2 A:GLU63 4.9 4.2 1.0 ND1 A:HIS23 5.0 5.8 1.0

Chlorine binding site 2 out of 2 in the Hemerythrin-Like Domain of Dcrh I119H Mutant (Met)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hemerythrin-Like Domain of Dcrh I119H Mutant (Met) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:7.8 occ:1.00 CL B:CFO201 0.0 7.8 1.0 FE2 B:CFO201 2.4 7.5 1.0 O B:CFO201 3.2 7.4 1.0 NE2 B:HIS59 3.3 4.7 1.0 NE2 B:HIS23 3.3 6.4 1.0 CD2 B:HIS23 3.4 6.5 1.0 OD2 B:ASP123 3.5 9.2 1.0 CD2 B:HIS59 3.5 4.6 1.0 CD1 B:LEU115 3.6 11.5 1.0 CG B:MET120 3.6 9.6 1.0 CD2 B:HIS119 3.8 8.1 1.0 CE B:MET120 3.9 9.8 1.0 CD1 B:LEU26 4.0 6.2 1.0 CE1 B:PHE60 4.1 6.5 1.0 CG B:LEU115 4.2 11.8 1.0 CE1 B:HIS23 4.4 6.4 1.0 CE1 B:HIS59 4.5 4.7 1.0 CG B:HIS23 4.6 6.5 1.0 SD B:MET120 4.6 10.2 1.0 CG B:ASP123 4.7 9.0 1.0 CA B:MET120 4.7 9.5 1.0 N B:MET120 4.7 8.8 1.0 NE2 B:HIS119 4.7 8.0 1.0 CB B:MET120 4.7 9.5 1.0 FE1 B:CFO201 4.7 8.2 1.0 O B:LEU115 4.8 12.3 1.0 CG B:HIS59 4.8 4.8 1.0 CG B:HIS119 4.8 8.1 1.0 CD1 B:PHE60 4.9 6.4 1.0 CD2 B:LEU115 4.9 12.0 1.0 CZ B:PHE60 5.0 6.7 1.0

Y.Okamoto, A.Onoda, H.Sugimoto, Y.Takano, S.Hirota, D.M.Kurtz Jr., Y.Shiro, T.Hayashi. H2O2-Dependent Substrate Oxidation By An Engineered Diiron Site in A Bacterial Hemerythrin Chem.Commun.(Camb.) 2014.
ISSN: ESSN 1364-548X
PubMed: 24400317
DOI: 10.1039/C3CC48108E