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

The structure of Dhp B in Complex with 2,4-Dichlorophenol Substrate, PDB code: 7lzn 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)	44.76 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.602, 67.772, 67.554, 90, 90, 90
R / Rfree (%)	19.9 / 26.1

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 7lzn). 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: 7lzn:
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:19.3 occ:1.00 FE A:HEM201 0.0 19.3 1.0 NA A:HEM201 2.0 14.6 1.0 NC A:HEM201 2.0 11.9 1.0 ND A:HEM201 2.1 25.3 1.0 NB A:HEM201 2.1 16.4 1.0 NE2 A:HIS89 2.4 24.4 1.0 C1A A:HEM201 3.0 18.2 1.0 C4A A:HEM201 3.0 24.0 1.0 C4C A:HEM201 3.0 30.7 1.0 C1C A:HEM201 3.0 22.3 1.0 C4D A:HEM201 3.1 20.6 1.0 C1D A:HEM201 3.1 23.9 1.0 C1B A:HEM201 3.1 13.1 1.0 C4B A:HEM201 3.1 16.8 1.0 CE1 A:HIS89 3.3 31.2 1.0 CD2 A:HIS89 3.3 27.2 1.0 CHA A:HEM201 3.4 24.3 1.0 CHD A:HEM201 3.4 15.5 1.0 CHB A:HEM201 3.4 14.2 1.0 CHC A:HEM201 3.5 17.6 1.0 C2A A:HEM201 4.2 19.0 1.0 CAF A:5JC203 4.2 26.7 1.0 C3A A:HEM201 4.2 16.6 1.0 C2C A:HEM201 4.2 19.6 1.0 C3C A:HEM201 4.3 20.2 1.0 ND1 A:HIS89 4.3 30.2 1.0 C3D A:HEM201 4.3 23.5 1.0 C2D A:HEM201 4.3 26.7 1.0 C2B A:HEM201 4.4 17.7 1.0 CG A:HIS89 4.4 23.4 1.0 C3B A:HEM201 4.4 17.1 1.0 CG2 A:VAL59 4.5 17.8 1.0 CL2 A:5JC203 4.7 24.3 1.0 CG1 A:VAL59 4.7 15.4 1.0 CAH A:5JC203 4.9 28.0 1.0 CL1 A:5JC203 4.9 34.1 1.0 CD1 A:LEU92 5.0 22.9 1.0 CAI A:5JC203 5.0 24.1 1.0

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:18.2 occ:1.00 FE B:HEM201 0.0 18.2 1.0 NA B:HEM201 1.9 14.7 1.0 NC B:HEM201 2.0 15.4 1.0 NB B:HEM201 2.1 19.2 1.0 ND B:HEM201 2.1 15.7 1.0 NE2 B:HIS89 2.3 22.4 1.0 O B:HOH357 2.8 18.6 0.5 C1A B:HEM201 3.0 17.1 1.0 C4A B:HEM201 3.0 19.9 1.0 C4C B:HEM201 3.0 26.0 1.0 C1C B:HEM201 3.0 23.1 1.0 C1D B:HEM201 3.1 14.3 1.0 C4B B:HEM201 3.1 16.4 1.0 C1B B:HEM201 3.1 14.8 1.0 C4D B:HEM201 3.1 23.5 1.0 CD2 B:HIS89 3.2 28.4 1.0 CHD B:HEM201 3.4 18.8 1.0 CE1 B:HIS89 3.4 26.6 1.0 CHB B:HEM201 3.4 12.8 1.0 CHC B:HEM201 3.4 16.5 1.0 CHA B:HEM201 3.4 24.9 1.0 C2A B:HEM201 4.2 14.4 1.0 C3A B:HEM201 4.2 18.3 1.0 C3C B:HEM201 4.2 14.7 1.0 C2C B:HEM201 4.2 18.8 1.0 CAF B:5JC203 4.2 20.2 0.8 C2D B:HEM201 4.3 22.8 1.0 C3B B:HEM201 4.3 20.1 1.0 C2B B:HEM201 4.3 11.0 1.0 CG B:HIS89 4.3 28.6 1.0 C3D B:HEM201 4.4 16.8 1.0 ND1 B:HIS89 4.4 29.3 1.0 CG2 B:VAL59 4.6 21.1 1.0 CL2 B:5JC203 4.7 27.6 0.8 CE B:MET86 4.7 21.9 1.0 CAH B:5JC203 4.8 27.1 0.8 CG1 B:VAL59 4.9 16.0 1.0 CAI B:5JC203 5.0 27.3 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.