Bromine 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:

Iron

(Fe)

2 atoms

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine where determined in the Dhp B in Complex with 4-Bromophenol Ligand, PDB code: 7m0f:
Jump to Bromine binding site number: 1; 2;

Bromine 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 Bromine with other atoms in the Br 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:Br202 b:20.9 occ:0.82 BR4 A:BML202 0.0 20.9 0.8 C4 A:BML202 1.9 19.8 0.8 C3 A:BML202 2.9 14.5 0.8 C5 A:BML202 2.9 13.4 0.8 CE1 A:PHE21 3.7 12.0 1.0 CD1 A:PHE21 3.8 13.2 1.0 C1C A:HEM201 3.8 11.2 1.0 CG1 A:VAL59 3.9 12.5 1.0 C2C A:HEM201 4.0 14.9 1.0 NC A:HEM201 4.1 15.3 1.0 CD2 A:LEU100 4.1 13.4 1.0 C2 A:BML202 4.1 15.5 0.8 C6 A:BML202 4.2 18.9 0.8 C3C A:HEM201 4.2 18.6 1.0 CHC A:HEM201 4.2 13.6 1.0 C4C A:HEM201 4.3 15.2 1.0 CD1 A:LEU100 4.4 14.9 1.0 CMC A:HEM201 4.5 18.4 1.0 CG2 A:VAL59 4.6 12.6 1.0 CZ A:PHE21 4.6 15.0 1.0 C1 A:BML202 4.7 16.9 0.8 CG A:PHE21 4.7 11.7 1.0 C4B A:HEM201 4.7 13.2 1.0 CZ A:PHE35 4.7 16.1 1.0 CB A:VAL59 4.7 13.1 1.0 CG A:LEU100 4.9 16.0 1.0 NB A:HEM201 4.9 12.2 1.0 FE A:HEM201 5.0 15.3 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br202 b:17.3 occ:0.73 BR4 B:BML202 0.0 17.3 0.7 C4 B:BML202 1.9 14.6 0.7 C3 B:BML202 2.9 16.9 0.7 C5 B:BML202 2.9 15.6 0.7 CE1 B:PHE21 3.7 13.9 1.0 C1C B:HEM201 3.8 13.3 1.0 CD1 B:PHE21 3.8 12.6 1.0 C2C B:HEM201 3.9 13.0 1.0 CG1 B:VAL59 3.9 14.1 1.0 CD2 B:LEU100 4.0 11.8 1.0 NC B:HEM201 4.0 14.9 1.0 CHC B:HEM201 4.1 14.9 1.0 C2 B:BML202 4.1 17.0 0.7 C6 B:BML202 4.2 15.4 0.7 C3C B:HEM201 4.3 13.3 1.0 C4C B:HEM201 4.3 15.7 1.0 CD1 B:LEU100 4.4 13.3 1.0 CMC B:HEM201 4.5 16.0 1.0 C4B B:HEM201 4.6 13.2 1.0 C1 B:BML202 4.7 16.1 0.7 CZ B:PHE21 4.7 14.4 1.0 CG B:PHE21 4.8 12.7 1.0 CG B:LEU100 4.8 13.3 1.0 CZ B:PHE35 4.8 18.0 1.0 CG2 B:VAL59 4.8 16.3 1.0 CB B:VAL59 4.9 11.8 1.0 NB B:HEM201 4.9 14.2 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.