Iron in PDB 8vih: Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Hercynine

The structure of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Hercynine, PDB code: 8vih 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)	47.26 / 1.55
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 (%)	18 / 19.8

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

Chlorine	(Cl)	2 atoms
Sodium	(Na)	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 Hercynine (pdb code 8vih). 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 Hercynine, PDB code: 8vih:
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 Hercynine


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 Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:16.1 occ:1.00 NAT A:AVJ504 2.1 17.1 0.8 NE2 A:HIS158 2.1 14.6 1.0 NE2 A:HIS61 2.2 18.6 1.0 O A:HOH909 2.2 21.5 1.0 NE2 A:HIS154 2.2 16.1 1.0 O A:HOH921 2.4 27.6 1.0 CE1 A:HIS158 3.0 16.0 1.0 CAM A:AVJ504 3.1 17.2 0.8 CAZ A:AVJ504 3.1 19.5 0.8 CD2 A:HIS61 3.1 16.1 1.0 CD2 A:HIS154 3.1 12.6 1.0 CD2 A:HIS158 3.1 16.5 1.0 CE1 A:HIS61 3.2 22.8 1.0 CE1 A:HIS154 3.2 15.6 1.0 ND1 A:HIS158 4.2 14.9 1.0 NAR A:AVJ504 4.2 17.6 0.8 CAY A:AVJ504 4.2 19.5 0.8 CG A:HIS158 4.3 12.9 1.0 CG A:HIS61 4.3 21.8 1.0 CG A:HIS154 4.3 13.8 1.0 ND1 A:HIS154 4.3 13.5 1.0 ND1 A:HIS61 4.3 21.1 1.0 O A:HOH940 4.6 31.7 1.0 CD2 A:PHE65 5.0 14.7 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 Hercynine


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 Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe503 b:20.6 occ:1.00 NE2 B:HIS154 2.1 16.1 1.0 NAT B:AVJ504 2.1 17.9 0.8 NE2 B:HIS158 2.1 18.7 1.0 O B:HOH878 2.3 28.5 1.0 O B:HOH890 2.3 25.1 1.0 NE2 B:HIS61 2.3 23.1 1.0 CE1 B:HIS158 3.0 20.9 1.0 CE1 B:HIS154 3.0 15.8 1.0 CAZ B:AVJ504 3.1 21.0 0.8 CD2 B:HIS154 3.1 17.1 1.0 CD2 B:HIS158 3.2 20.2 1.0 CD2 B:HIS61 3.2 21.9 1.0 CAM B:AVJ504 3.2 20.4 0.8 CE1 B:HIS61 3.3 26.6 1.0 ND1 B:HIS158 4.2 19.9 1.0 ND1 B:HIS154 4.2 16.2 1.0 NAR B:AVJ504 4.2 21.5 0.8 CG B:HIS154 4.2 16.7 1.0 CG B:HIS158 4.3 18.7 1.0 CAY B:AVJ504 4.3 19.9 0.8 CG B:HIS61 4.4 23.6 1.0 ND1 B:HIS61 4.4 24.3 1.0 O B:HOH884 4.5 34.0 1.0 O B:HOH681 4.9 28.0 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