Iron 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:

Chlorine

(Cl)

2 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where determined in the Dhp B in Complex with 4-Chlorophenol Ligand, PDB code: 7m0h:
Jump to Iron binding site number: 1; 2;

Iron 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 Iron with other atoms in the Fe 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:Fe201 b:18.8 occ:1.00 FE A:HEM201 0.0 18.8 1.0 NC A:HEM201 2.0 14.4 1.0 NA A:HEM201 2.0 20.0 1.0 ND A:HEM201 2.1 19.2 1.0 NB A:HEM201 2.1 17.4 1.0 NE2 A:HIS89 2.3 18.2 1.0 C1C A:HEM201 3.0 22.9 1.0 C1A A:HEM201 3.1 18.3 1.0 C4C A:HEM201 3.1 24.0 1.0 C4B A:HEM201 3.1 18.1 1.0 C4A A:HEM201 3.1 18.2 1.0 C4D A:HEM201 3.1 24.4 1.0 C1D A:HEM201 3.1 19.8 1.0 C1B A:HEM201 3.1 15.0 1.0 CD2 A:HIS89 3.2 25.4 1.0 CE1 A:HIS89 3.3 20.0 1.0 CHC A:HEM201 3.4 15.9 1.0 CHA A:HEM201 3.4 22.9 1.0 CHD A:HEM201 3.5 20.9 1.0 CHB A:HEM201 3.5 17.6 1.0 C5 A:4CH203 3.9 19.5 0.8 C2C A:HEM201 4.2 19.4 1.0 CG2 A:VAL59 4.3 17.9 1.0 C3C A:HEM201 4.3 22.2 1.0 C2A A:HEM201 4.3 15.6 1.0 C3A A:HEM201 4.3 19.7 1.0 C2D A:HEM201 4.3 27.8 1.0 C3D A:HEM201 4.3 17.9 1.0 C3B A:HEM201 4.3 17.4 1.0 C2B A:HEM201 4.3 12.6 1.0 CG A:HIS89 4.4 16.8 1.0 ND1 A:HIS89 4.4 22.5 1.0 C6 A:4CH203 4.5 26.0 0.8 C4 A:4CH203 4.7 19.9 0.8 CL9 A:4CH203 4.9 27.7 0.8 CG1 A:VAL59 4.9 13.4 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe201 b:18.0 occ:1.00 FE B:HEM201 0.0 18.0 1.0 NC B:HEM201 2.0 16.9 1.0 NA B:HEM201 2.0 14.2 1.0 ND B:HEM201 2.1 23.2 1.0 NB B:HEM201 2.1 14.6 1.0 NE2 B:HIS89 2.3 25.2 1.0 C1C B:HEM201 3.0 16.1 1.0 C4C B:HEM201 3.0 22.9 1.0 C1A B:HEM201 3.1 23.2 1.0 C1D B:HEM201 3.1 19.5 1.0 C4A B:HEM201 3.1 17.7 1.0 C4D B:HEM201 3.1 22.4 1.0 C4B B:HEM201 3.1 17.1 1.0 C1B B:HEM201 3.1 12.3 1.0 CD2 B:HIS89 3.2 23.2 1.0 CE1 B:HIS89 3.3 25.8 1.0 CHD B:HEM201 3.4 22.2 1.0 CHC B:HEM201 3.4 17.7 1.0 CHA B:HEM201 3.5 20.3 1.0 CHB B:HEM201 3.5 15.4 1.0 C5 B:4CH203 4.1 25.8 0.9 C2C B:HEM201 4.2 16.0 1.0 C3C B:HEM201 4.2 22.8 1.0 CG2 B:VAL59 4.2 16.0 1.0 C2A B:HEM201 4.3 20.1 1.0 C3A B:HEM201 4.3 18.4 1.0 C2D B:HEM201 4.3 18.5 1.0 C3D B:HEM201 4.3 17.2 1.0 C3B B:HEM201 4.3 21.1 1.0 ND1 B:HIS89 4.4 25.0 1.0 C2B B:HEM201 4.4 17.8 1.0 CG B:HIS89 4.4 27.1 1.0 CE B:MET86 4.6 24.3 1.0 C6 B:4CH203 4.6 19.2 0.9 CG1 B:VAL59 4.9 16.8 1.0 C4 B:4CH203 4.9 25.0 0.9

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.