Magnesium in PDB 4gwe: W116L-OYE1 Complexed with (R)-Carvone

All present enzymatic activity of W116L-OYE1 Complexed with (R)-Carvone:
1.6.99.1;

The structure of W116L-OYE1 Complexed with (R)-Carvone, PDB code: 4gwe was solved by 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)	28.16 / 1.45
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	140.780, 140.780, 42.760, 90.00, 90.00, 90.00
R / Rfree (%)	11.5 / 14.5

The structure of W116L-OYE1 Complexed with (R)-Carvone also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Magnesium atom in the W116L-OYE1 Complexed with (R)-Carvone (pdb code 4gwe). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the W116L-OYE1 Complexed with (R)-Carvone, PDB code: 4gwe:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the W116L-OYE1 Complexed with (R)-Carvone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of W116L-OYE1 Complexed with (R)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:14.6 occ:0.50 O A:HOH624 2.1 16.8 1.0 O A:HOH798 2.1 18.7 0.5 O A:HOH731 2.1 17.0 1.0 O A:HOH781 2.1 17.2 0.5 O A:HOH779 4.0 17.5 1.0 O A:HOH584 4.0 14.7 1.0 O A:HOH636 4.1 17.8 1.0 O A:HOH637 4.3 15.8 1.0 OD2 A:ASP139 4.5 20.9 1.0 O A:GLN158 4.5 12.9 1.0 CB A:ASP139 4.8 17.2 1.0 CG A:ASP139 4.9 19.8 1.0 O A:HOH990 5.0 35.9 1.0

Magnesium binding site 2 out of 2 in the W116L-OYE1 Complexed with (R)-Carvone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of W116L-OYE1 Complexed with (R)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:36.3 occ:1.00 O A:HOH934 1.9 39.8 1.0 O A:HOH760 1.9 22.7 1.0 O A:HOH933 2.2 36.2 1.0 O A:HOH613 2.3 42.5 1.0 O A:HOH825 2.7 33.6 1.0 O A:HOH856 3.7 31.6 1.0 OD2 A:ASP370 4.2 19.8 1.0 OD1 A:ASP370 4.3 23.8 1.0 OD2 A:ASP372 4.4 21.8 1.0 CG A:ASP370 4.6 20.1 1.0 CB A:ASP372 4.9 15.5 1.0 OH6 A:1PE406 5.0 38.2 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