Magnesium in PDB 3rnd: W116I-OYE1 Complexed with 2-(Hydroxymethyl)-Cyclopent-2-Enone

All present enzymatic activity of W116I-OYE1 Complexed with 2-(Hydroxymethyl)-Cyclopent-2-Enone:
1.6.99.1;

The structure of W116I-OYE1 Complexed with 2-(Hydroxymethyl)-Cyclopent-2-Enone, PDB code: 3rnd 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)	44.65 / 1.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	141.180, 141.180, 42.789, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 16.8

The binding sites of Magnesium atom in the W116I-OYE1 Complexed with 2-(Hydroxymethyl)-Cyclopent-2-Enone (pdb code 3rnd). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the W116I-OYE1 Complexed with 2-(Hydroxymethyl)-Cyclopent-2-Enone, PDB code: 3rnd:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the W116I-OYE1 Complexed with 2-(Hydroxymethyl)-Cyclopent-2-Enone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of W116I-OYE1 Complexed with 2-(Hydroxymethyl)-Cyclopent-2-Enone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:30.0 occ:1.00 O A:HOH792 2.3 23.3 1.0 O A:HOH794 2.4 30.0 1.0 O A:HOH771 2.4 35.5 1.0 O A:HOH793 2.6 26.6 1.0 OD1 A:ASP370 4.3 22.6 1.0 OD2 A:ASP370 4.3 18.6 1.0 OD2 A:ASP372 4.4 22.9 1.0 CG A:ASP370 4.7 19.2 1.0 CB A:ASP372 4.8 18.1 1.0

Magnesium binding site 2 out of 2 in the W116I-OYE1 Complexed with 2-(Hydroxymethyl)-Cyclopent-2-Enone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of W116I-OYE1 Complexed with 2-(Hydroxymethyl)-Cyclopent-2-Enone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:21.1 occ:0.50 O A:HOH709 2.0 64.7 1.0 O A:HOH801 2.1 48.6 1.0 O A:HOH748 2.1 23.9 0.5 O A:HOH405 2.2 29.3 0.5 O A:HOH536 4.0 21.1 1.0 O A:HOH575 4.1 25.9 1.0 O A:HOH683 4.2 28.1 1.0 OD2 A:ASP139 4.4 24.4 1.0 O A:HOH514 4.5 19.5 1.0 O A:GLN158 4.6 18.3 1.0 CB A:ASP139 4.8 21.1 1.0 CG A:ASP139 4.8 22.7 1.0

A.Z.Walton, W.C.Conerly, Y.A.Pompeu, B.T.Sullivan, J.D.Stewart. Biocatalytic Reductions of Baylis-Hillman Adducts Acs Catalysis 2011.
ISSN: ESSN 2155-5435