Iron in PDB 3mou: Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization

The structure of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization, PDB code: 3mou 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)	30.51 / 1.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.945, 67.708, 68.359, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 23

The structure of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization also contains other interesting chemical elements:

Xenon

(Xe)

4 atoms

The binding sites of Iron atom in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization (pdb code 3mou). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization, PDB code: 3mou:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe139 b:12.6 occ:1.00 FE A:HEM139 0.0 12.6 1.0 O A:HOH834 2.0 11.8 0.7 NC A:HEM139 2.1 11.7 1.0 ND A:HEM139 2.1 13.8 1.0 NA A:HEM139 2.1 12.9 1.0 NB A:HEM139 2.1 10.7 1.0 NE2 A:HIS89 2.2 16.3 1.0 C1D A:HEM139 3.1 14.9 1.0 C4C A:HEM139 3.1 13.0 1.0 C1C A:HEM139 3.1 11.7 1.0 C4D A:HEM139 3.1 15.1 1.0 C4A A:HEM139 3.1 12.8 1.0 C1A A:HEM139 3.1 14.4 1.0 C1B A:HEM139 3.1 10.7 1.0 C4B A:HEM139 3.1 9.9 1.0 CE1 A:HIS89 3.2 16.5 1.0 CD2 A:HIS89 3.2 17.6 1.0 CHD A:HEM139 3.4 14.5 1.0 CHB A:HEM139 3.4 11.3 1.0 CHA A:HEM139 3.5 14.2 1.0 CHC A:HEM139 3.5 10.8 1.0 C3C A:HEM139 4.3 12.2 1.0 ND1 A:HIS89 4.3 17.3 1.0 C2C A:HEM139 4.3 10.9 1.0 C2D A:HEM139 4.3 15.8 1.0 C3A A:HEM139 4.3 13.7 1.0 C2A A:HEM139 4.3 15.1 1.0 C3D A:HEM139 4.3 17.1 1.0 C2B A:HEM139 4.3 9.5 1.0 CG A:HIS89 4.3 18.4 1.0 C3B A:HEM139 4.3 9.7 1.0 CG2 A:VAL59 4.4 11.0 1.0 XE A:XE181 4.8 13.1 0.4 CE A:MET86 4.9 17.9 0.6 CG1 A:VAL59 4.9 10.5 1.0 CE1 A:HIS55 5.0 13.9 0.1

Iron binding site 2 out of 2 in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe139 b:10.6 occ:1.00 FE B:HEM139 0.0 10.6 1.0 NA B:HEM139 2.0 10.3 1.0 O B:HOH835 2.1 7.8 0.7 NC B:HEM139 2.1 11.3 1.0 NB B:HEM139 2.1 10.0 1.0 ND B:HEM139 2.1 11.5 1.0 NE2 B:HIS89 2.2 10.5 1.0 C4A B:HEM139 3.0 9.8 1.0 C1A B:HEM139 3.1 11.8 1.0 C4C B:HEM139 3.1 11.7 1.0 C1C B:HEM139 3.1 10.5 1.0 C1D B:HEM139 3.1 13.3 1.0 C1B B:HEM139 3.1 9.4 1.0 C4B B:HEM139 3.1 10.1 1.0 C4D B:HEM139 3.1 13.4 1.0 CD2 B:HIS89 3.2 12.8 1.0 CE1 B:HIS89 3.2 12.6 1.0 CHD B:HEM139 3.4 12.3 1.0 CHB B:HEM139 3.4 9.6 1.0 CHA B:HEM139 3.5 11.2 1.0 CHC B:HEM139 3.5 9.9 1.0 C3A B:HEM139 4.3 10.7 1.0 C2A B:HEM139 4.3 12.2 1.0 C2C B:HEM139 4.3 11.1 1.0 C3C B:HEM139 4.3 12.0 1.0 ND1 B:HIS89 4.3 12.7 1.0 C2B B:HEM139 4.3 8.2 1.0 C3B B:HEM139 4.3 9.5 1.0 CG B:HIS89 4.3 13.2 1.0 C2D B:HEM139 4.3 14.5 1.0 C3D B:HEM139 4.4 14.4 1.0 CG2 B:VAL59 4.4 8.6 0.4 CG2 B:VAL59 4.5 9.0 0.6 NE2 B:HIS55 4.7 16.5 1.0 XE B:XE183 4.8 25.2 0.2 CE B:MET86 4.8 15.3 1.0 CG1 B:VAL59 4.9 7.6 0.6

V.S.De Serrano, S.Franzen. Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High-Pressure Xenon Derivatization To Be Published.