Iron in PDB 4fh7: Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol

The structure of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol, PDB code: 4fh7 was solved by V.S.De Serrano, S.Franzen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 1.74
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.571, 67.271, 68.942, 90.00, 90.00, 90.00
R / Rfree (%)	22.9 / 27.5

The structure of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol also contains other interesting chemical elements:

Bromine

(Br)

3 atoms

The binding sites of Iron atom in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol (pdb code 4fh7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol, PDB code: 4fh7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.2 occ:1.00 FE A:HEM201 0.0 11.2 1.0 NC A:HEM201 2.0 11.6 1.0 NA A:HEM201 2.0 11.9 1.0 NE2 A:HIS89 2.0 12.0 1.0 NB A:HEM201 2.1 11.1 1.0 ND A:HEM201 2.1 12.1 1.0 O1 A:OXY203 2.9 13.1 0.7 CE1 A:HIS89 3.0 12.6 1.0 CD2 A:HIS89 3.0 12.8 1.0 C4C A:HEM201 3.1 11.5 1.0 C4A A:HEM201 3.1 12.0 1.0 C1C A:HEM201 3.1 11.3 1.0 C1A A:HEM201 3.1 12.6 1.0 C4B A:HEM201 3.1 10.8 1.0 C1D A:HEM201 3.1 12.0 1.0 C1B A:HEM201 3.2 10.9 1.0 C4D A:HEM201 3.2 12.4 1.0 CHD A:HEM201 3.5 11.7 1.0 CHC A:HEM201 3.5 11.0 1.0 CHB A:HEM201 3.5 11.3 1.0 CHA A:HEM201 3.6 12.4 1.0 O1 A:TBP202 3.8 12.1 0.1 O2 A:OXY203 4.0 12.8 0.7 ND1 A:HIS89 4.1 12.6 1.0 CG A:HIS89 4.2 12.7 1.0 C3C A:HEM201 4.3 11.7 1.0 C3A A:HEM201 4.3 12.7 1.0 C2A A:HEM201 4.4 13.2 1.0 C2C A:HEM201 4.4 11.4 1.0 C3B A:HEM201 4.4 10.6 1.0 C2D A:HEM201 4.5 12.4 1.0 CG2 A:VAL59 4.5 9.2 1.0 C2B A:HEM201 4.5 10.6 1.0 C3D A:HEM201 4.5 12.9 1.0 CE1 A:HIS55 4.9 11.9 0.7 CE A:MET86 4.9 11.6 0.5

Iron binding site 2 out of 2 in the Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Dhp A in Complex with 2,4,6-Tribromophenol in 20% Methanol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:8.0 occ:1.00 FE B:HEM201 0.0 8.0 1.0 NC B:HEM201 2.0 8.6 1.0 NA B:HEM201 2.0 8.7 1.0 NE2 B:HIS89 2.0 9.2 1.0 NB B:HEM201 2.1 8.2 1.0 ND B:HEM201 2.1 9.1 1.0 O B:HOH367 2.6 17.9 1.0 CE1 B:HIS89 3.0 9.5 1.0 CD2 B:HIS89 3.1 9.6 1.0 C4C B:HEM201 3.1 8.8 1.0 C1C B:HEM201 3.1 8.4 1.0 C4A B:HEM201 3.1 8.7 1.0 C1A B:HEM201 3.1 9.3 1.0 C4B B:HEM201 3.1 8.1 1.0 C1D B:HEM201 3.1 9.5 1.0 C1B B:HEM201 3.2 8.0 1.0 C4D B:HEM201 3.2 9.8 1.0 CHD B:HEM201 3.5 9.1 1.0 CHC B:HEM201 3.5 8.3 1.0 CHB B:HEM201 3.5 8.3 1.0 CHA B:HEM201 3.6 9.4 1.0 ND1 B:HIS89 4.1 9.8 1.0 CG B:HIS89 4.2 9.8 1.0 CG2 B:VAL59 4.3 6.6 1.0 C3C B:HEM201 4.3 8.6 1.0 C2C B:HEM201 4.4 8.6 1.0 C3A B:HEM201 4.4 9.0 1.0 C2A B:HEM201 4.4 9.6 1.0 C3B B:HEM201 4.4 8.0 1.0 C2B B:HEM201 4.5 7.9 1.0 C2D B:HEM201 4.5 10.1 1.0 C3D B:HEM201 4.5 10.5 1.0 CE B:MET86 4.8 11.4 1.0 NE2 B:HIS55 4.9 8.5 0.3

J.Zhao, V.De Serrano, J.Zhao, P.Le, S.Franzen. Structural and Kinetic Study of An Internal Substrate Binding Site in Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata. Biochemistry V. 52 2427 2013.
ISSN: ISSN 0006-2960
PubMed: 23480178
DOI: 10.1021/BI301307F