Magnesium in PDB 4k8e: OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation

All present enzymatic activity of OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation:
1.6.99.1;

The structure of OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation, PDB code: 4k8e was solved by B.Sullivan, Y.A.Pompeu, J.D.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.20 / 1.27
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	141.135, 141.135, 42.850, 90.00, 90.00, 90.00
R / Rfree (%)	10.7 / 12.7

The structure of OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Sodium	(Na)	4 atoms

The binding sites of Magnesium atom in the OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation (pdb code 4k8e). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation, PDB code: 4k8e:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:14.8 occ:0.50 O A:HOH1001 2.0 19.1 0.5 O A:HOH1054 2.1 16.4 1.0 O A:HOH1053 2.1 19.7 0.5 O A:HOH1055 2.1 19.4 1.0 O A:HOH592 4.0 16.2 1.0 O A:HOH706 4.0 19.0 1.0 HB2 A:ASP139 4.1 20.2 1.0 O A:HOH664 4.2 18.6 1.0 O A:HOH642 4.3 15.9 1.0 O A:GLN158 4.5 12.7 1.0 OD2 A:ASP139 4.5 21.8 1.0 HB2 A:PRO157 4.6 18.3 1.0 HG2 A:PRO157 4.7 20.4 1.0 CB A:ASP139 4.8 16.8 1.0 HA A:HIS159 4.9 13.8 1.0 HB3 A:ASP139 4.9 20.2 1.0 CG A:ASP139 4.9 19.8 1.0

Magnesium binding site 2 out of 2 in the OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg405 b:31.1 occ:1.00 OD2 A:ASP370 3.9 16.9 0.5 HE2 A:HIS380 4.1 18.8 1.0 OD1 A:ASP370 4.2 13.1 0.5 HB2 A:ASP372 4.2 18.7 1.0 OD2 A:ASP370 4.3 12.9 0.5 OD2 A:ASP372 4.6 19.9 1.0 OD1 A:ASP370 4.6 14.1 0.5 CG A:ASP370 4.6 15.4 0.5 CG A:ASP370 4.6 13.0 0.5 HG23 A:THR373 4.7 16.9 1.0 HB3 A:ASP372 4.9 18.7 1.0 NE2 A:HIS380 4.9 15.7 1.0 C4 A:PEG407 4.9 20.0 0.5 CB A:ASP372 4.9 15.6 1.0 O A:HOH990 5.0 56.1 1.0

Y.A.Pompeu, B.Sullivan, J.D.Stewart. X‑Ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in An Alkene Reductase Acs Catalysis V. 3 2376 2013.
ISSN: ESSN 2155-5435
DOI: 10.1021/CS400622E