Iron in PDB 8qf6: Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine

The structure of Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine, PDB code: 8qf6 was solved by C.M.Vasseur, A.R.Stampfli, F.P.Seebeck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.88 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	84.708, 124.439, 90.055, 90, 112.05, 90
R / Rfree (%)	18.9 / 23.7

The binding sites of Iron atom in the Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine (pdb code 8qf6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine, PDB code: 8qf6:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:34.8 occ:1.00 NE2 A:HIS153 2.1 36.5 1.0 N1 A:UCQ501 2.1 38.7 1.0 O A:HOH712 2.2 34.5 1.0 NE2 A:HIS157 2.2 35.3 1.0 NE2 A:HIS62 2.2 34.1 1.0 O A:HOH733 2.3 36.9 1.0 C6 A:UCQ501 3.0 36.6 1.0 CE1 A:HIS153 3.0 35.8 1.0 CE1 A:HIS157 3.1 32.5 1.0 CD2 A:HIS153 3.1 33.6 1.0 CE1 A:HIS62 3.1 33.0 1.0 CD2 A:HIS62 3.3 34.3 1.0 CD2 A:HIS157 3.3 30.0 1.0 C5 A:UCQ501 3.3 36.3 1.0 ND1 A:HIS153 4.2 34.1 1.0 ND1 A:HIS157 4.2 27.0 1.0 N2 A:UCQ501 4.2 41.5 1.0 CG A:HIS153 4.3 33.2 1.0 ND1 A:HIS62 4.3 32.7 1.0 CG A:HIS157 4.4 30.3 1.0 CG A:HIS62 4.4 34.0 1.0 C4 A:UCQ501 4.4 39.2 1.0

Iron binding site 2 out of 4 in the Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:30.8 occ:1.00 O B:HOH641 1.9 34.1 1.0 NE2 B:HIS153 2.0 31.6 1.0 NE2 B:HIS157 2.1 34.8 1.0 N1 B:UCQ501 2.1 34.4 1.0 O B:HOH700 2.2 32.7 1.0 NE2 B:HIS62 2.2 25.1 1.0 CE1 B:HIS153 2.9 32.1 1.0 CD2 B:HIS157 3.0 30.5 1.0 CD2 B:HIS62 3.0 26.8 1.0 CE1 B:HIS157 3.1 29.9 1.0 CD2 B:HIS153 3.1 30.2 1.0 C5 B:UCQ501 3.1 32.2 1.0 C6 B:UCQ501 3.2 31.1 1.0 CE1 B:HIS62 3.3 25.6 1.0 ND1 B:HIS153 4.1 32.1 1.0 CG B:HIS157 4.2 31.9 1.0 ND1 B:HIS157 4.2 29.1 1.0 CG B:HIS153 4.2 31.1 1.0 CG B:HIS62 4.3 30.1 1.0 C4 B:UCQ501 4.3 32.4 1.0 N2 B:UCQ501 4.3 38.8 1.0 ND1 B:HIS62 4.3 30.2 1.0

Iron binding site 3 out of 4 in the Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe502 b:31.2 occ:1.00 N1 C:UCQ501 2.0 27.3 0.9 NE2 C:HIS157 2.1 30.3 1.0 O C:HOH674 2.1 33.3 1.0 NE2 C:HIS62 2.2 28.6 1.0 NE2 C:HIS153 2.2 33.8 1.0 O C:HOH667 2.5 35.3 1.0 C6 C:UCQ501 2.9 26.4 0.9 CE1 C:HIS157 3.0 31.9 1.0 CD2 C:HIS62 3.1 29.1 1.0 CD2 C:HIS157 3.1 27.4 1.0 C5 C:UCQ501 3.2 23.6 0.9 CE1 C:HIS153 3.2 32.9 1.0 CD2 C:HIS153 3.2 29.6 1.0 CE1 C:HIS62 3.3 28.7 1.0 ND1 C:HIS157 4.1 26.6 1.0 N2 C:UCQ501 4.1 33.5 0.9 CG C:HIS157 4.2 26.7 1.0 CG C:HIS62 4.3 35.0 1.0 C4 C:UCQ501 4.3 29.2 0.9 ND1 C:HIS153 4.3 34.2 1.0 ND1 C:HIS62 4.3 33.9 1.0 CG C:HIS153 4.4 36.5 1.0

Iron binding site 4 out of 4 in the Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Sulfoxide Synthase From Chloracidobacterium Thermophilum, Egtb Type II, in Complex with Iron and Trimethylhistidine within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe502 b:33.4 occ:1.00 N1 D:UCQ501 2.1 38.1 1.0 O D:HOH656 2.1 37.1 1.0 NE2 D:HIS62 2.2 32.4 1.0 NE2 D:HIS157 2.3 37.7 1.0 NE2 D:HIS153 2.3 36.1 1.0 O D:HOH726 2.5 36.1 1.0 C6 D:UCQ501 3.1 36.8 1.0 CE1 D:HIS153 3.1 36.1 1.0 CE1 D:HIS157 3.1 34.1 1.0 CE1 D:HIS62 3.1 35.9 1.0 C5 D:UCQ501 3.2 36.0 1.0 CD2 D:HIS62 3.2 31.4 1.0 CD2 D:HIS157 3.3 32.1 1.0 CD2 D:HIS153 3.4 33.6 1.0 ND1 D:HIS62 4.3 31.7 1.0 N2 D:UCQ501 4.3 40.9 1.0 ND1 D:HIS153 4.3 36.5 1.0 ND1 D:HIS157 4.3 30.6 1.0 CG D:HIS62 4.3 33.7 1.0 C4 D:UCQ501 4.3 40.5 1.0 CG D:HIS153 4.4 36.6 1.0 CG D:HIS157 4.4 34.3 1.0

C.M.Vasseur, A.R.Stampfli, F.P.Seebeck. Catalytic Mechanism Analysis of Sulfoxide Synthase Via Inhibition Assay To Be Published.