Iron in PDB 7lzo: Dhp B in Complex with 2,4-Dibromophenol Substrate

The structure of Dhp B in Complex with 2,4-Dibromophenol Substrate, PDB code: 7lzo 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)	43.17 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.909, 66.248, 69.716, 90, 90, 90
R / Rfree (%)	16.2 / 20.6

The structure of Dhp B in Complex with 2,4-Dibromophenol Substrate also contains other interesting chemical elements:

Bromine

(Br)

4 atoms

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

Iron binding site 1 out of 2 in the Dhp B in Complex with 2,4-Dibromophenol Substrate


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 2,4-Dibromophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:15.1 occ:1.00 FE A:HEM201 0.0 15.1 1.0 NA A:HEM201 2.0 13.6 1.0 NC A:HEM201 2.0 11.7 1.0 NB A:HEM201 2.0 14.3 1.0 ND A:HEM201 2.1 16.6 1.0 NE2 A:HIS89 2.3 15.8 1.0 O A:HOH338 2.4 12.7 0.7 C4A A:HEM201 3.1 14.8 1.0 C4B A:HEM201 3.1 13.2 1.0 C4C A:HEM201 3.1 18.1 1.0 C1A A:HEM201 3.1 15.5 1.0 C1C A:HEM201 3.1 14.1 1.0 C1B A:HEM201 3.1 16.6 1.0 C1D A:HEM201 3.1 18.7 1.0 C4D A:HEM201 3.1 22.5 1.0 CD2 A:HIS89 3.2 19.1 1.0 CE1 A:HIS89 3.3 18.6 1.0 CHC A:HEM201 3.4 11.7 1.0 CHB A:HEM201 3.4 17.6 1.0 CHD A:HEM201 3.4 18.4 1.0 CHA A:HEM201 3.5 10.7 1.0 C2A A:HEM201 4.3 13.3 1.0 C3A A:HEM201 4.3 12.7 1.0 C3B A:HEM201 4.3 14.8 1.0 C3C A:HEM201 4.3 16.3 1.0 C2B A:HEM201 4.3 9.7 1.0 C2C A:HEM201 4.3 17.2 1.0 C2D A:HEM201 4.3 13.3 1.0 C3D A:HEM201 4.3 19.4 1.0 ND1 A:HIS89 4.4 21.9 1.0 CG A:HIS89 4.4 18.5 1.0 CG2 A:VAL59 4.5 14.2 1.0 CG1 A:VAL59 4.8 12.9 1.0 CE A:MET86 4.8 16.7 1.0 O07 A:Y8I202 4.9 11.7 0.9

Iron binding site 2 out of 2 in the Dhp B in Complex with 2,4-Dibromophenol Substrate


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 2,4-Dibromophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:15.0 occ:1.00 FE B:HEM201 0.0 15.0 1.0 NC B:HEM201 2.0 13.6 1.0 ND B:HEM201 2.1 14.5 1.0 NA B:HEM201 2.1 18.1 1.0 NB B:HEM201 2.1 12.8 1.0 NE2 B:HIS89 2.3 17.7 1.0 O B:HOH309 2.5 14.0 0.3 C4C B:HEM201 3.0 17.6 1.0 C1D B:HEM201 3.0 19.1 1.0 C1C B:HEM201 3.1 12.2 1.0 C4A B:HEM201 3.1 11.6 1.0 C1A B:HEM201 3.1 18.8 1.0 C4D B:HEM201 3.1 24.6 1.0 C4B B:HEM201 3.1 14.5 1.0 C1B B:HEM201 3.1 12.7 1.0 CD2 B:HIS89 3.2 14.0 1.0 CE1 B:HIS89 3.3 15.2 1.0 CHD B:HEM201 3.4 16.8 1.0 CHC B:HEM201 3.4 10.3 1.0 CHA B:HEM201 3.5 16.2 1.0 CHB B:HEM201 3.5 10.4 1.0 C3C B:HEM201 4.3 18.3 1.0 C2C B:HEM201 4.3 18.9 1.0 C2D B:HEM201 4.3 12.9 1.0 C3A B:HEM201 4.3 13.2 1.0 C2A B:HEM201 4.3 21.5 1.0 C3D B:HEM201 4.3 20.9 1.0 C2B B:HEM201 4.3 13.9 1.0 C3B B:HEM201 4.3 13.6 1.0 CG B:HIS89 4.4 11.6 1.0 CG2 B:VAL59 4.4 8.5 1.0 ND1 B:HIS89 4.4 14.2 1.0 CG1 B:VAL59 4.7 12.4 1.0 O07 B:Y8I202 4.9 8.6 0.8

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.