Chlorine in PDB 3agt: Hemerythrin-Like Domain of Dcrh (Met)

The structure of Hemerythrin-Like Domain of Dcrh (Met), PDB code: 3agt was solved by A.Onoda, Y.Okamoto, H.Sugimoto, E.Mizohata, T.Inoue, 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 / 1.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	33.311, 44.873, 48.127, 95.27, 104.20, 90.03
R / Rfree (%)	20.3 / 22.9

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

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Hemerythrin-Like Domain of Dcrh (Met) (pdb code 3agt). 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 (Met), PDB code: 3agt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hemerythrin-Like Domain of Dcrh (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 (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 5.5 1.0 O A:CFO201 3.0 7.3 1.0 NE2 A:HIS23 3.2 6.5 1.0 CD2 A:HIS23 3.3 5.1 1.0 NE2 A:HIS59 3.4 5.0 1.0 OD2 A:ASP123 3.5 7.1 1.0 CD1 A:LEU115 3.5 20.1 1.0 CD2 A:HIS59 3.6 4.7 1.0 CG1 A:ILE119 3.7 8.8 1.0 CD2 A:HIS118 3.7 5.8 1.0 CE1 A:PHE60 4.1 7.3 1.0 CD1 A:LEU26 4.1 12.2 1.0 CD1 A:ILE119 4.2 8.0 1.0 CE1 A:HIS23 4.3 6.0 1.0 CG A:LEU115 4.3 18.2 1.0 CG A:HIS23 4.5 5.5 1.0 CE1 A:HIS59 4.5 5.0 1.0 CZ3 A:TRP114 4.5 11.0 1.0 NE2 A:HIS118 4.6 6.1 1.0 CG A:ASP123 4.6 6.2 1.0 FE1 A:CFO201 4.7 4.2 1.0 CG A:HIS118 4.7 7.3 1.0 CD1 A:PHE60 4.8 7.6 1.0 CG A:HIS59 4.9 4.7 1.0 OE2 A:GLU63 4.9 5.1 1.0 ND1 A:HIS23 5.0 5.3 1.0 O A:LEU115 5.0 8.7 1.0 CZ A:PHE60 5.0 8.8 1.0

Chlorine binding site 2 out of 2 in the Hemerythrin-Like Domain of Dcrh (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 (Met) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:8.1 occ:1.00 CL B:CFO201 0.0 8.1 1.0 FE2 B:CFO201 2.4 5.6 1.0 O B:CFO201 3.0 5.8 1.0 NE2 B:HIS23 3.3 5.2 1.0 CD1 B:LEU115 3.3 17.2 1.0 NE2 B:HIS59 3.4 4.9 1.0 CD2 B:HIS23 3.4 5.3 1.0 OD2 B:ASP123 3.5 6.8 1.0 CD2 B:HIS59 3.6 4.8 1.0 CD2 B:HIS118 3.7 5.6 1.0 CG1 B:ILE119 3.8 7.5 1.0 CD1 B:LEU26 4.0 9.2 1.0 CE1 B:PHE60 4.0 6.5 1.0 CD1 B:ILE119 4.3 8.7 1.0 CE1 B:HIS23 4.4 5.5 1.0 CZ3 B:TRP114 4.5 10.7 1.0 CG B:HIS23 4.5 5.7 1.0 CE1 B:HIS59 4.5 5.1 1.0 NE2 B:HIS118 4.5 5.6 1.0 CG B:LEU115 4.6 14.2 1.0 CG B:ASP123 4.7 6.4 1.0 FE1 B:CFO201 4.7 4.6 1.0 CG B:HIS118 4.7 7.7 1.0 CD1 B:PHE60 4.8 6.4 1.0 OE2 B:GLU63 4.9 5.5 1.0 CG B:HIS59 4.9 4.8 1.0 CZ B:PHE60 5.0 7.9 1.0

A.Onoda, Y.Okamoto, H.Sugimoto, E.Mizohata, T.Inoue, Y.Shiro, T.Hayashi. Characteristics of Diiron Site with Large Cavity in Hemerythrin-Like Domain of Dcrh To Be Published.