Iron in PDB 7lzk: Dhp B in Complex with 2,4-Dichlorophenol Substrate

The structure of Dhp B in Complex with 2,4-Dichlorophenol Substrate, PDB code: 7lzk 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)	29.93 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.015, 66.211, 69.969, 90, 90, 90
R / Rfree (%)	14.3 / 18.7

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

Chlorine

(Cl)

4 atoms

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

Iron binding site 1 out of 2 in the Dhp B in Complex with 2,4-Dichlorophenol 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-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:15.2 occ:1.00 FE A:HEM201 0.0 15.2 1.0 ND A:HEM201 2.1 17.1 1.0 NC A:HEM201 2.1 13.8 1.0 NA A:HEM201 2.1 15.7 1.0 NB A:HEM201 2.1 14.9 1.0 NE2 A:HIS89 2.2 13.8 1.0 O A:HOH306 2.6 19.6 0.3 C1D A:HEM201 3.1 17.5 1.0 C1C A:HEM201 3.1 13.0 1.0 C4D A:HEM201 3.1 17.9 1.0 C4B A:HEM201 3.1 14.0 1.0 C1A A:HEM201 3.1 16.6 1.0 C4A A:HEM201 3.1 14.8 1.0 C4C A:HEM201 3.1 14.5 1.0 C1B A:HEM201 3.1 14.8 1.0 CE1 A:HIS89 3.2 14.0 1.0 CD2 A:HIS89 3.2 15.0 1.0 CHC A:HEM201 3.4 12.6 1.0 CHA A:HEM201 3.4 16.6 1.0 CHD A:HEM201 3.5 16.2 1.0 CHB A:HEM201 3.5 15.1 1.0 C2D A:HEM201 4.3 19.5 1.0 ND1 A:HIS89 4.3 14.8 1.0 C3D A:HEM201 4.3 20.6 1.0 C2C A:HEM201 4.3 14.8 1.0 C3A A:HEM201 4.3 15.5 1.0 C3C A:HEM201 4.3 15.5 1.0 C2A A:HEM201 4.3 18.0 1.0 C3B A:HEM201 4.3 12.9 1.0 C2B A:HEM201 4.3 13.9 1.0 CG A:HIS89 4.3 15.0 1.0 CG2 A:VAL59 4.4 15.0 1.0 CG1 A:VAL59 4.7 14.2 1.0 CE A:MET86 4.8 19.6 1.0 OAA A:5JC202 4.9 20.2 0.8

Iron binding site 2 out of 2 in the Dhp B in Complex with 2,4-Dichlorophenol 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-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:15.9 occ:1.00 FE B:HEM201 0.0 15.9 1.0 NC B:HEM201 2.0 15.9 1.0 NA B:HEM201 2.0 15.3 1.0 ND B:HEM201 2.1 16.5 1.0 NB B:HEM201 2.1 15.3 1.0 NE2 B:HIS89 2.3 17.6 1.0 C1C B:HEM201 3.1 15.9 1.0 C1A B:HEM201 3.1 16.7 1.0 C4C B:HEM201 3.1 17.5 1.0 C1D B:HEM201 3.1 17.7 1.0 C4B B:HEM201 3.1 14.7 1.0 C4A B:HEM201 3.1 15.1 1.0 C4D B:HEM201 3.1 18.2 1.0 C1B B:HEM201 3.1 13.9 1.0 CD2 B:HIS89 3.2 16.4 1.0 CE1 B:HIS89 3.3 18.2 1.0 CHC B:HEM201 3.4 15.5 1.0 CHD B:HEM201 3.4 17.2 1.0 CHA B:HEM201 3.5 16.9 1.0 CHB B:HEM201 3.5 14.9 1.0 C2C B:HEM201 4.3 16.9 1.0 C3C B:HEM201 4.3 19.0 1.0 C2A B:HEM201 4.3 16.8 1.0 C2D B:HEM201 4.3 18.6 1.0 C3B B:HEM201 4.3 14.2 1.0 C3A B:HEM201 4.3 16.2 1.0 C3D B:HEM201 4.3 19.4 1.0 C2B B:HEM201 4.3 15.0 1.0 CG2 B:VAL59 4.3 13.1 1.0 CG B:HIS89 4.4 17.1 1.0 ND1 B:HIS89 4.4 17.8 1.0 CG1 B:VAL59 4.8 13.4 1.0 CE B:MET86 4.8 22.1 1.0 OAA B:5JC202 4.9 15.9 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.