Iron in PDB 8vil: Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine

The structure of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine, PDB code: 8vil was solved by K.A.Ireland, K.M.Davis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.43 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.197, 94.511, 83.747, 90, 100.16, 90
R / Rfree (%)	20.1 / 21.6

The structure of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine also contains other interesting chemical elements:

Sodium	(Na)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Iron atom in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine (pdb code 8vil). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine, PDB code: 8vil:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:48.9 occ:1.00 NE2 A:AVI505 2.2 49.1 1.0 NE2 A:HIS61 2.2 40.8 1.0 NE2 A:HIS158 2.3 40.7 1.0 NE2 A:HIS154 2.4 28.5 1.0 O A:HOH832 2.6 40.7 1.0 O A:HOH806 2.9 49.3 1.0 CD2 A:HIS61 3.0 39.0 1.0 CE1 A:HIS158 3.1 38.5 1.0 CE1 A:AVI505 3.2 45.2 1.0 CD2 A:AVI505 3.2 44.8 1.0 CE1 A:HIS154 3.3 28.3 1.0 CE1 A:HIS61 3.3 41.3 1.0 CD2 A:HIS154 3.3 25.7 1.0 CD2 A:HIS158 3.3 37.1 1.0 CG A:HIS61 4.2 39.9 1.0 ND1 A:HIS158 4.3 36.5 1.0 ND1 A:AVI505 4.3 51.1 1.0 ND1 A:HIS61 4.3 38.7 1.0 CG A:AVI505 4.3 50.5 1.0 CG A:HIS158 4.4 36.2 1.0 ND1 A:HIS154 4.4 30.6 1.0 CG A:HIS154 4.5 26.9 1.0 CD2 A:PHE65 5.0 26.4 1.0

Iron binding site 2 out of 2 in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe503 b:65.4 occ:1.00 O B:HOH774 2.3 38.8 1.0 NE2 B:HIS158 2.3 44.3 1.0 NE2 B:HIS154 2.4 27.2 1.0 NE2 B:HIS61 2.6 43.0 1.0 CE1 B:HIS158 3.0 43.9 1.0 CD2 B:HIS61 3.3 39.6 1.0 CE1 B:HIS154 3.3 31.0 1.0 CD2 B:HIS154 3.3 28.9 1.0 CD2 B:HIS158 3.4 38.8 1.0 CE1 B:HIS61 3.7 43.4 1.0 ND1 B:HIS158 4.2 43.9 1.0 CG B:HIS158 4.4 39.2 1.0 ND1 B:HIS154 4.4 29.3 1.0 CG B:HIS154 4.5 27.8 1.0 CG B:HIS61 4.5 42.3 1.0 ND1 B:HIS61 4.7 44.5 1.0 OH B:TYR397 4.7 48.6 1.0 CD1 B:PHE65 5.0 25.1 1.0

K.A.Ireland, C.M.Kayrouz, M.L.Abbott, M.R.Seyedsayamdost, K.M.Davis. Structural Insights Into the Convergent Evolution of Type IV Sulfoxide Synthase Egtb, An Ergothioneine-Biosynthetic Homolog of Ovothiol Synthase Ovoa Structure 2024.
ISSN: ISSN 0969-2126