Iron in PDB 4g1b: X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole

The structure of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole, PDB code: 4g1b was solved by E.El Hammi, E.Warkentin, U.Demmer, L.Baciou, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	103.910, 93.830, 111.020, 90.00, 108.22, 90.00
R / Rfree (%)	22.9 / 28

The structure of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole also contains other interesting chemical elements:

Chlorine

(Cl)

12 atoms

The binding sites of Iron atom in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole (pdb code 4g1b). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole, PDB code: 4g1b:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:29.8 occ:1.00 FE A:HEM401 0.0 29.8 1.0 NB A:HEM401 2.0 30.1 1.0 NE2 A:HIS85 2.0 24.8 1.0 ND A:HEM401 2.0 30.3 1.0 NC A:HEM401 2.0 28.0 1.0 N19 A:ECN403 2.1 37.1 1.0 NA A:HEM401 2.1 33.5 1.0 CE1 A:HIS85 2.7 24.5 1.0 C4D A:HEM401 3.0 32.4 1.0 C4B A:HEM401 3.0 28.9 1.0 C1D A:HEM401 3.0 29.9 1.0 C4C A:HEM401 3.0 27.8 1.0 C1C A:HEM401 3.0 27.1 1.0 C1B A:HEM401 3.0 32.1 1.0 C6 A:ECN403 3.0 37.6 1.0 C3 A:ECN403 3.1 38.4 1.0 C1A A:HEM401 3.1 35.3 1.0 C4A A:HEM401 3.1 35.4 1.0 CD2 A:HIS85 3.2 23.9 1.0 CHA A:HEM401 3.4 34.4 1.0 CHC A:HEM401 3.4 27.5 1.0 CHD A:HEM401 3.4 28.8 1.0 CHB A:HEM401 3.5 34.5 1.0 ND1 A:HIS85 3.9 23.5 1.0 N1 A:ECN403 4.2 39.0 1.0 C7 A:ECN403 4.2 34.2 1.0 CG A:HIS85 4.2 23.0 1.0 C3D A:HEM401 4.2 33.0 1.0 C3C A:HEM401 4.2 26.6 1.0 C2D A:HEM401 4.2 31.2 1.0 C3B A:HEM401 4.2 30.0 1.0 C2C A:HEM401 4.2 26.3 1.0 C2B A:HEM401 4.3 31.9 1.0 C2A A:HEM401 4.3 39.0 1.0 C3A A:HEM401 4.4 38.9 1.0 CG2 A:ILE81 4.8 31.0 1.0

Iron binding site 2 out of 4 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:47.5 occ:1.00 FE B:HEM401 0.0 47.5 1.0 NB B:HEM401 2.0 48.0 1.0 NA B:HEM401 2.0 49.6 1.0 N19 B:ECN403 2.0 51.6 1.0 ND B:HEM401 2.0 47.4 1.0 NC B:HEM401 2.1 46.9 1.0 NE2 B:HIS85 2.1 41.0 1.0 CE1 B:HIS85 2.8 41.3 1.0 C3 B:ECN403 2.9 59.6 1.0 C1B B:HEM401 3.0 49.7 1.0 C4B B:HEM401 3.0 48.1 1.0 C4D B:HEM401 3.0 48.8 1.0 C1A B:HEM401 3.0 50.5 1.0 C4A B:HEM401 3.0 51.0 1.0 C1D B:HEM401 3.1 47.5 1.0 C6 B:ECN403 3.1 58.2 1.0 C1C B:HEM401 3.1 46.7 1.0 C4C B:HEM401 3.1 46.9 1.0 CD2 B:HIS85 3.3 39.9 1.0 CHA B:HEM401 3.4 49.7 1.0 CHB B:HEM401 3.4 50.8 1.0 CHC B:HEM401 3.4 47.3 1.0 CHD B:HEM401 3.5 46.9 1.0 ND1 B:HIS85 4.1 40.3 1.0 N1 B:ECN403 4.1 58.7 1.0 C7 B:ECN403 4.2 56.2 1.0 C3B B:HEM401 4.2 49.6 1.0 C2B B:HEM401 4.2 50.6 1.0 C2A B:HEM401 4.2 53.2 1.0 C3D B:HEM401 4.3 49.9 1.0 C3A B:HEM401 4.3 53.3 1.0 C2D B:HEM401 4.3 49.0 1.0 CG B:HIS85 4.3 39.4 1.0 C2C B:HEM401 4.3 46.8 1.0 C3C B:HEM401 4.3 46.9 1.0 CG2 B:ILE81 4.8 44.5 1.0

Iron binding site 3 out of 4 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:57.1 occ:1.00 FE C:HEM401 0.0 57.1 1.0 ND C:HEM401 2.0 55.4 1.0 NC C:HEM401 2.0 55.3 1.0 NB C:HEM401 2.0 57.1 1.0 NA C:HEM401 2.1 59.1 1.0 NE2 C:HIS85 2.1 56.4 1.0 N19 C:ECN403 2.3 57.4 1.0 CE1 C:HIS85 2.8 56.5 1.0 C3 C:ECN403 2.8 67.6 1.0 C4D C:HEM401 3.0 57.2 1.0 C1D C:HEM401 3.0 54.6 1.0 C4B C:HEM401 3.0 57.4 1.0 C4C C:HEM401 3.0 54.5 1.0 C1C C:HEM401 3.0 55.7 1.0 C1A C:HEM401 3.1 59.9 1.0 C1B C:HEM401 3.1 58.7 1.0 C4A C:HEM401 3.1 60.6 1.0 CD2 C:HIS85 3.3 56.2 1.0 CHA C:HEM401 3.4 58.8 1.0 CHD C:HEM401 3.4 54.3 1.0 CHC C:HEM401 3.4 56.7 1.0 C6 C:ECN403 3.5 54.3 1.0 CHB C:HEM401 3.5 60.2 1.0 ND1 C:HIS85 4.0 57.5 1.0 N1 C:ECN403 4.1 67.8 1.0 C2D C:HEM401 4.2 55.0 1.0 C3D C:HEM401 4.2 57.4 1.0 C3C C:HEM401 4.3 55.2 1.0 C3B C:HEM401 4.3 58.8 1.0 C2B C:HEM401 4.3 59.9 1.0 C2C C:HEM401 4.3 55.4 1.0 CG C:HIS85 4.3 57.0 1.0 C2A C:HEM401 4.3 62.6 1.0 C3A C:HEM401 4.3 62.9 1.0 C7 C:ECN403 4.4 63.2 1.0 CG2 C:ILE81 4.8 63.7 1.0

Iron binding site 4 out of 4 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:52.9 occ:1.00 FE D:HEM401 0.0 52.9 1.0 NB D:HEM401 2.0 56.1 1.0 ND D:HEM401 2.0 51.1 1.0 NA D:HEM401 2.0 55.2 1.0 NC D:HEM401 2.1 52.6 1.0 NE2 D:HIS85 2.1 50.9 1.0 N19 D:ECN403 2.4 53.5 1.0 CE1 D:HIS85 2.8 52.5 1.0 C4D D:HEM401 3.0 51.7 1.0 C4B D:HEM401 3.0 56.8 1.0 C1A D:HEM401 3.0 55.1 1.0 C1B D:HEM401 3.0 58.3 1.0 C1D D:HEM401 3.0 50.2 1.0 C6 D:ECN403 3.0 52.1 1.0 C1C D:HEM401 3.1 53.8 1.0 C4A D:HEM401 3.1 57.7 1.0 C4C D:HEM401 3.1 51.3 1.0 C3 D:ECN403 3.2 55.7 1.0 CD2 D:HIS85 3.3 49.2 1.0 CHA D:HEM401 3.3 53.1 1.0 CHC D:HEM401 3.4 55.8 1.0 CHB D:HEM401 3.4 59.0 1.0 CHD D:HEM401 3.4 50.2 1.0 C7 D:ECN403 4.0 58.6 1.0 ND1 D:HIS85 4.0 52.1 1.0 N1 D:ECN403 4.1 59.7 1.0 C3D D:HEM401 4.2 51.1 1.0 C3B D:HEM401 4.2 59.4 1.0 C2D D:HEM401 4.2 49.9 1.0 C2B D:HEM401 4.2 60.4 1.0 CG D:HIS85 4.3 50.1 1.0 C2A D:HEM401 4.3 58.1 1.0 C3A D:HEM401 4.3 59.3 1.0 C3C D:HEM401 4.3 52.1 1.0 C2C D:HEM401 4.3 53.5 1.0 CG2 D:ILE81 4.8 57.2 1.0

E.El Hammi, E.Warkentin, U.Demmer, N.M.Marzouki, U.Ermler, L.Baciou. Active Site Analysis of Yeast Flavohemoglobin Based on Its Structure with A Small Ligand or Econazole. Febs J. V. 279 4565 2012.
ISSN: ISSN 1742-464X
PubMed: 23095020
DOI: 10.1111/FEBS.12043