Iron in PDB 3ozw: The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole

All present enzymatic activity of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole:
1.14.12.17;

The structure of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole, PDB code: 3ozw was solved by E.El Hammi, E.Warkentin, U.Demmer, U.Ermler, L.Baciou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.120, 87.120, 292.160, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 24.1

The structure of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole (pdb code 3ozw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole, PDB code: 3ozw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe404 b:27.7 occ:1.00 FE A:HEM404 0.0 27.7 1.0 ND A:HEM404 1.9 24.5 1.0 NB A:HEM404 2.0 27.5 1.0 NE2 A:HIS85 2.0 29.3 1.0 NC A:HEM404 2.1 27.9 1.0 NA A:HEM404 2.1 32.0 1.0 N2 A:KKK413 2.1 45.3 1.0 C2 A:KKK413 2.8 40.1 1.0 CE1 A:HIS85 2.8 30.6 1.0 C4D A:HEM404 2.9 36.7 1.0 C4B A:HEM404 3.0 26.5 1.0 C1D A:HEM404 3.0 33.4 1.0 C1A A:HEM404 3.0 30.0 1.0 C1C A:HEM404 3.0 24.5 1.0 C4C A:HEM404 3.1 27.9 1.0 C1B A:HEM404 3.1 29.2 1.0 C4A A:HEM404 3.1 31.7 1.0 CD2 A:HIS85 3.1 29.2 1.0 C1 A:KKK413 3.2 49.2 1.0 CHA A:HEM404 3.3 30.3 1.0 CHC A:HEM404 3.3 25.9 1.0 CHD A:HEM404 3.4 34.8 1.0 CHB A:HEM404 3.6 25.4 1.0 ND1 A:HIS85 4.0 30.2 1.0 C3 A:KKK413 4.0 40.2 1.0 C3D A:HEM404 4.2 30.8 1.0 CG A:HIS85 4.2 30.6 1.0 N1 A:KKK413 4.2 49.9 1.0 C2D A:HEM404 4.2 26.5 1.0 C3B A:HEM404 4.2 22.4 1.0 C2A A:HEM404 4.3 35.8 1.0 C2C A:HEM404 4.3 28.1 1.0 C3C A:HEM404 4.3 27.4 1.0 C3A A:HEM404 4.3 31.1 1.0 C2B A:HEM404 4.3 24.5 1.0 CG2 A:ILE81 5.0 32.1 1.0

Iron binding site 2 out of 2 in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe404 b:27.6 occ:1.00 FE B:HEM404 0.0 27.6 1.0 N2 B:KKK413 1.8 32.7 1.0 NC B:HEM404 1.9 24.6 1.0 NA B:HEM404 2.0 30.0 1.0 NE2 B:HIS85 2.1 29.2 1.0 ND B:HEM404 2.2 29.8 1.0 NB B:HEM404 2.2 29.4 1.0 C1 B:KKK413 2.8 34.4 1.0 C2 B:KKK413 2.9 44.1 1.0 CE1 B:HIS85 2.9 29.9 1.0 C1C B:HEM404 3.0 32.3 1.0 C4C B:HEM404 3.0 29.9 1.0 C4A B:HEM404 3.0 31.1 1.0 C1A B:HEM404 3.0 39.1 1.0 C1D B:HEM404 3.1 28.6 1.0 C4D B:HEM404 3.1 28.5 1.0 C1B B:HEM404 3.1 29.1 1.0 CD2 B:HIS85 3.2 31.5 1.0 C4B B:HEM404 3.2 29.7 1.0 CHB B:HEM404 3.4 30.7 1.0 CHD B:HEM404 3.4 25.2 1.0 CHA B:HEM404 3.4 29.1 1.0 CHC B:HEM404 3.4 24.2 1.0 N1 B:KKK413 3.9 34.5 1.0 C3 B:KKK413 4.0 37.0 1.0 ND1 B:HIS85 4.1 28.3 1.0 C3C B:HEM404 4.2 28.6 1.0 C2C B:HEM404 4.2 27.5 1.0 C3A B:HEM404 4.2 29.6 1.0 C2A B:HEM404 4.2 36.4 1.0 CG B:HIS85 4.3 30.2 1.0 C3D B:HEM404 4.4 32.6 1.0 C2D B:HEM404 4.4 31.5 1.0 C2B B:HEM404 4.4 30.9 1.0 C3B B:HEM404 4.5 30.8 1.0 CG2 B:ILE81 4.9 30.9 1.0

E.El Hammi, E.Warkentin, U.Demmer, F.Limam, N.M.Marzouki, U.Ermler, L.Baciou. Structure of Ralstonia Eutropha Flavohemoglobin in Complex with Three Antibiotic Azole Compounds. Biochemistry V. 50 1255 2011.
ISSN: ISSN 0006-2960
PubMed: 21210640
DOI: 10.1021/BI101650Q