Chlorine in PDB 7m0h: Dhp B in Complex with 4-Chlorophenol Ligand

The structure of Dhp B in Complex with 4-Chlorophenol Ligand, PDB code: 7m0h was solved by L.M.Carey, R.A.Ghiladi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.26 / 1.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.58, 67.384, 67.699, 90, 90, 90
R / Rfree (%)	18.5 / 24.5

The structure of Dhp B in Complex with 4-Chlorophenol Ligand also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Dhp B in Complex with 4-Chlorophenol Ligand (pdb code 7m0h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Dhp B in Complex with 4-Chlorophenol Ligand, PDB code: 7m0h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Dhp B in Complex with 4-Chlorophenol Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dhp B in Complex with 4-Chlorophenol Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:27.7 occ:0.80 CL9 A:4CH203 0.0 27.7 0.8 C4 A:4CH203 1.7 19.9 0.8 C5 A:4CH203 2.7 19.5 0.8 C3 A:4CH203 2.7 19.2 0.8 CE1 A:PHE21 3.7 13.9 1.0 CD1 A:PHE21 3.7 17.0 1.0 C1C A:HEM201 3.8 22.9 1.0 CG1 A:VAL59 3.9 13.4 1.0 C2C A:HEM201 4.0 19.4 1.0 C6 A:4CH203 4.0 26.0 0.8 C2 A:4CH203 4.0 19.1 0.8 NC A:HEM201 4.0 14.4 1.0 CHC A:HEM201 4.2 15.9 1.0 CD2 A:LEU100 4.3 20.0 1.0 C3C A:HEM201 4.3 22.2 1.0 C4C A:HEM201 4.3 24.0 1.0 CD1 A:LEU100 4.5 14.3 1.0 C1 A:4CH203 4.5 19.7 0.8 CZ A:PHE21 4.5 15.4 1.0 CMC A:HEM201 4.5 15.8 1.0 CG2 A:VAL59 4.6 17.9 1.0 C4B A:HEM201 4.6 18.1 1.0 CZ A:PHE35 4.6 22.4 1.0 CG A:PHE21 4.7 16.1 1.0 CB A:VAL59 4.7 15.2 1.0 NB A:HEM201 4.9 17.4 1.0 FE A:HEM201 4.9 18.8 1.0 CG A:LEU100 5.0 17.6 1.0

Chlorine binding site 2 out of 2 in the Dhp B in Complex with 4-Chlorophenol Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dhp B in Complex with 4-Chlorophenol Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:27.2 occ:0.93 CL9 B:4CH203 0.0 27.2 0.9 C4 B:4CH203 1.7 25.0 0.9 C5 B:4CH203 2.7 25.8 0.9 C3 B:4CH203 2.7 20.6 0.9 CE1 B:PHE21 3.6 14.3 1.0 CD1 B:PHE21 3.6 18.7 1.0 CG1 B:VAL59 3.8 16.8 1.0 C6 B:4CH203 4.0 19.2 0.9 C1C B:HEM201 4.0 16.1 1.0 C2 B:4CH203 4.0 18.7 0.9 NC B:HEM201 4.2 16.9 1.0 CD2 B:LEU100 4.2 19.8 1.0 C2C B:HEM201 4.2 16.0 1.0 CHC B:HEM201 4.3 17.7 1.0 CD1 B:LEU100 4.3 17.6 1.0 CG2 B:VAL59 4.4 16.0 1.0 C4C B:HEM201 4.5 22.9 1.0 CZ B:PHE21 4.5 17.4 1.0 C1 B:4CH203 4.5 25.6 0.9 C3C B:HEM201 4.5 22.8 1.0 CB B:VAL59 4.6 15.8 1.0 CG B:PHE21 4.6 20.1 1.0 C4B B:HEM201 4.7 17.1 1.0 CMC B:HEM201 4.8 20.0 1.0 CZ B:PHE35 4.8 14.4 1.0 CG B:LEU100 4.9 20.2 1.0 CE2 B:PHE60 4.9 12.5 1.0 NB B:HEM201 5.0 14.6 1.0

L.M.Carey, R.A.Ghiladi. Mechanistic and Structural Studies of 2,4-Dihalophenol: Bridging the Functional Gap Between Reactivity and Inhibition in Dehaloperoxidase To Be Published.