Magnesium in PDB 4k7y: OYE1-W116T

All present enzymatic activity of OYE1-W116T:
1.6.99.1;

The structure of OYE1-W116T, PDB code: 4k7y 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)	23.59 / 1.20
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	141.327, 141.327, 42.832, 90.00, 90.00, 90.00
R / Rfree (%)	11.5 / 13.5

The structure of OYE1-W116T also contains other interesting chemical elements:

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

The binding sites of Magnesium atom in the OYE1-W116T (pdb code 4k7y). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the OYE1-W116T, PDB code: 4k7y:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the OYE1-W116T


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of OYE1-W116T within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:28.5 occ:0.79 O A:HOH695 2.1 21.8 1.0 O A:HOH1136 2.3 31.1 1.0 HB2 A:ASP372 4.2 18.5 1.0 HE2 A:HIS380 4.3 18.6 1.0 OD1 A:ASP370 4.3 18.7 1.0 OD2 A:ASP370 4.3 15.6 1.0 OD2 A:ASP372 4.4 19.8 1.0 CG A:ASP370 4.7 15.8 1.0 HB3 A:ASP372 4.8 18.5 1.0 HG23 A:THR373 4.8 16.1 1.0 CB A:ASP372 4.9 15.4 1.0 C4 A:PEG403 4.9 26.7 0.8

Magnesium binding site 2 out of 3 in the OYE1-W116T


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of OYE1-W116T within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg406 b:31.1 occ:0.77 HE22 A:GLN376 2.3 23.3 1.0 O A:TYR375 2.3 12.4 0.8 HE21 A:GLN376 2.4 23.3 1.0 O A:ASP372 2.5 13.9 1.0 NE2 A:GLN376 2.5 19.4 1.0 O A:HOH1045 2.5 34.7 1.0 O A:TYR375 2.6 16.5 0.2 HB2 A:GLN376 3.2 18.1 1.0 O A:HOH687 3.3 23.9 1.0 CD A:GLN376 3.4 20.0 1.0 C A:TYR375 3.5 12.1 0.8 C A:TYR375 3.6 14.4 0.2 C A:ASP372 3.6 12.4 1.0 HA A:THR373 3.7 13.2 1.0 O A:HOH952 3.7 36.7 1.0 HA A:GLN376 3.8 16.3 1.0 H A:TYR375 3.8 13.7 0.2 H A:TYR375 3.9 12.2 0.8 CB A:GLN376 3.9 15.1 1.0 O A:HOH1068 3.9 39.5 1.0 HB2 A:TYR375 4.0 11.3 0.8 OE1 A:GLN376 4.1 22.4 1.0 CA A:GLN376 4.2 13.6 1.0 HB2 A:TYR375 4.2 15.7 0.2 HA A:ASP372 4.2 15.4 1.0 N A:GLN376 4.3 14.1 1.0 CG A:GLN376 4.3 16.7 1.0 N A:TYR375 4.5 11.4 0.2 CA A:THR373 4.5 11.0 1.0 N A:TYR375 4.5 10.1 0.8 CA A:TYR375 4.5 9.9 0.8 N A:THR373 4.5 11.3 1.0 CA A:TYR375 4.5 12.9 0.2 CA A:ASP372 4.5 12.8 1.0 HB3 A:ASP372 4.6 18.5 1.0 O A:HOH944 4.6 28.3 1.0 CB A:TYR375 4.6 9.5 0.8 HD1 A:TYR375 4.7 17.1 0.2 HB3 A:GLN376 4.7 18.1 1.0 HB3 A:TYR375 4.8 11.3 0.8 HG3 A:GLN376 4.9 20.1 1.0 CB A:TYR375 4.9 13.1 0.2 HG2 A:GLN376 4.9 20.1 1.0

Magnesium binding site 3 out of 3 in the OYE1-W116T


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of OYE1-W116T within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg409 b:31.1 occ:0.50 O A:HOH770 2.1 19.6 0.5 O A:HOH672 2.1 15.6 1.0 O A:HOH771 2.1 19.5 0.5 O A:HOH677 2.1 19.0 1.0 O A:HOH739 4.0 19.4 1.0 O A:HOH618 4.0 15.4 1.0 HB2 A:ASP139 4.2 20.2 1.0 O A:HOH780 4.2 18.1 1.0 O A:HOH639 4.4 16.4 1.0 OD2 A:ASP139 4.5 21.1 1.0 HB2 A:PRO157 4.5 17.4 1.0 O A:GLN158 4.6 12.3 1.0 HG2 A:PRO157 4.7 20.3 1.0 CB A:ASP139 4.9 16.9 1.0 HA A:HIS159 4.9 13.7 1.0 CG A:ASP139 4.9 19.0 1.0 HB3 A:ASP139 5.0 20.2 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