Manganese in PDB 8vii: Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Cysteine and Hercynine

The structure of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Cysteine and Hercynine, PDB code: 8vii 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 / 1.62
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 (%)	16.6 / 19.3

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

Sodium

(Na)

2 atoms

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

Manganese binding site 1 out of 2 in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Cysteine and Hercynine


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Cysteine and Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn502 b:15.2 occ:1.00 NAT A:AVJ503 2.2 13.8 1.0 NE2 A:HIS61 2.2 14.7 1.0 NE2 A:HIS154 2.3 13.8 1.0 NE2 A:HIS158 2.3 13.8 1.0 O A:HOH966 2.3 19.2 1.0 SG A:CYS504 2.6 17.3 1.0 CAM A:AVJ503 3.1 17.4 1.0 CD2 A:HIS61 3.2 14.2 1.0 CE1 A:HIS154 3.2 13.0 1.0 CE1 A:HIS158 3.2 14.7 1.0 CE1 A:HIS61 3.2 22.2 1.0 CD2 A:HIS154 3.2 13.9 1.0 CAZ A:AVJ503 3.3 17.8 1.0 CD2 A:HIS158 3.3 14.1 1.0 CB A:CYS504 3.7 15.6 1.0 O A:HOH923 4.2 27.2 1.0 CAY A:AVJ503 4.3 15.6 1.0 ND1 A:HIS154 4.3 13.2 1.0 ND1 A:HIS61 4.3 16.9 1.0 CG A:HIS61 4.3 18.4 1.0 ND1 A:HIS158 4.4 12.8 1.0 NAR A:AVJ503 4.4 17.5 1.0 CG A:HIS154 4.4 11.1 1.0 CG A:HIS158 4.4 14.7 1.0 O A:HOH845 4.9 23.9 1.0 CD2 A:PHE65 5.0 16.8 1.0

Manganese binding site 2 out of 2 in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Cysteine and Hercynine


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Cysteine and Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn502 b:17.3 occ:1.00 NAT B:AVJ503 2.2 17.8 1.0 NE2 B:HIS154 2.2 16.4 1.0 NE2 B:HIS61 2.3 18.5 1.0 NE2 B:HIS158 2.3 15.4 1.0 O B:HOH963 2.4 21.1 1.0 SG B:CYS504 2.5 19.2 1.0 CE1 B:HIS158 3.1 15.7 1.0 CD2 B:HIS61 3.1 20.9 1.0 CE1 B:HIS154 3.1 17.1 1.0 CAZ B:AVJ503 3.2 17.2 1.0 CAM B:AVJ503 3.2 17.3 1.0 CD2 B:HIS154 3.3 18.2 1.0 CE1 B:HIS61 3.3 20.1 1.0 CD2 B:HIS158 3.4 14.4 1.0 CB B:CYS504 3.6 19.1 1.0 O B:HOH954 4.3 32.0 1.0 ND1 B:HIS154 4.3 16.7 1.0 ND1 B:HIS158 4.3 16.8 1.0 NAR B:AVJ503 4.3 19.0 1.0 CG B:HIS61 4.3 19.3 1.0 CG B:HIS154 4.4 16.4 1.0 CAY B:AVJ503 4.4 17.4 1.0 ND1 B:HIS61 4.4 19.8 1.0 CG B:HIS158 4.4 16.6 1.0 O B:HOH804 4.9 29.9 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