Iron in PDB 7m0f: Dhp B in Complex with 4-Bromophenol Ligand

The structure of Dhp B in Complex with 4-Bromophenol Ligand, PDB code: 7m0f 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)	29.82 / 1.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.641, 67.489, 67.747, 90, 90, 90
R / Rfree (%)	17.8 / 21.5

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

Bromine

(Br)

2 atoms

The binding sites of Iron atom in the Dhp B in Complex with 4-Bromophenol Ligand (pdb code 7m0f). 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-Bromophenol Ligand, PDB code: 7m0f:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Dhp B in Complex with 4-Bromophenol 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-Bromophenol Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:15.3 occ:1.00 FE A:HEM201 0.0 15.3 1.0 NC A:HEM201 2.0 15.3 1.0 NA A:HEM201 2.1 16.4 1.0 ND A:HEM201 2.1 13.4 1.0 NB A:HEM201 2.1 12.2 1.0 NE2 A:HIS89 2.2 14.1 1.0 C1C A:HEM201 3.0 11.2 1.0 C4C A:HEM201 3.1 15.2 1.0 C1A A:HEM201 3.1 13.7 1.0 C4A A:HEM201 3.1 15.4 1.0 C4B A:HEM201 3.1 13.2 1.0 C1D A:HEM201 3.1 15.8 1.0 C4D A:HEM201 3.1 15.1 1.0 C1B A:HEM201 3.1 12.2 1.0 CD2 A:HIS89 3.2 18.3 1.0 CE1 A:HIS89 3.2 18.3 1.0 CHC A:HEM201 3.4 13.6 1.0 CHA A:HEM201 3.4 14.7 1.0 CHD A:HEM201 3.4 16.3 1.0 CHB A:HEM201 3.5 14.7 1.0 C5 A:BML202 4.1 13.4 0.8 CG2 A:VAL59 4.2 12.6 1.0 C2C A:HEM201 4.3 14.9 1.0 C3C A:HEM201 4.3 18.6 1.0 C2A A:HEM201 4.3 15.6 1.0 C3A A:HEM201 4.3 17.2 1.0 ND1 A:HIS89 4.3 18.9 1.0 C2D A:HEM201 4.3 15.0 1.0 CG A:HIS89 4.3 17.1 1.0 C3B A:HEM201 4.3 13.6 1.0 C3D A:HEM201 4.3 18.1 1.0 C2B A:HEM201 4.3 13.8 1.0 CE A:MET86 4.7 19.8 0.4 C6 A:BML202 4.7 18.9 0.8 CG1 A:VAL59 4.8 12.5 1.0 C4 A:BML202 4.9 19.8 0.8 CE A:MET86 4.9 19.8 0.6 BR4 A:BML202 5.0 20.9 0.8

Iron binding site 2 out of 2 in the Dhp B in Complex with 4-Bromophenol 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-Bromophenol Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:14.8 occ:1.00 FE B:HEM201 0.0 14.8 1.0 NA B:HEM201 2.0 11.9 1.0 NC B:HEM201 2.1 14.9 1.0 ND B:HEM201 2.1 13.4 1.0 NB B:HEM201 2.1 14.2 1.0 NE2 B:HIS89 2.2 14.1 1.0 C1A B:HEM201 3.1 14.7 1.0 C4A B:HEM201 3.1 11.7 1.0 C4D B:HEM201 3.1 15.0 1.0 C4C B:HEM201 3.1 15.7 1.0 C1D B:HEM201 3.1 12.3 1.0 C1C B:HEM201 3.1 13.3 1.0 C4B B:HEM201 3.1 13.2 1.0 C1B B:HEM201 3.1 16.0 1.0 CD2 B:HIS89 3.2 17.0 1.0 CE1 B:HIS89 3.2 15.2 1.0 CHA B:HEM201 3.4 14.9 1.0 CHD B:HEM201 3.4 13.2 1.0 CHB B:HEM201 3.4 14.3 1.0 CHC B:HEM201 3.4 14.9 1.0 C5 B:BML202 4.0 15.6 0.7 C3A B:HEM201 4.3 13.2 1.0 C2A B:HEM201 4.3 16.1 1.0 C2D B:HEM201 4.3 17.1 1.0 C3D B:HEM201 4.3 14.4 1.0 C3C B:HEM201 4.3 13.3 1.0 C2C B:HEM201 4.3 13.0 1.0 ND1 B:HIS89 4.3 14.8 1.0 C3B B:HEM201 4.3 13.2 1.0 C2B B:HEM201 4.3 14.5 1.0 CG B:HIS89 4.3 16.5 1.0 CG2 B:VAL59 4.4 16.3 1.0 C6 B:BML202 4.6 15.4 0.7 CE B:MET86 4.8 21.6 1.0 C4 B:BML202 4.8 14.6 0.7 CG1 B:VAL59 4.8 14.1 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.