Magnesium in PDB 4rf2: Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir

The structure of Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir, PDB code: 4rf2 was solved by Y.Tang, N.Tibrewal, D.Cascio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.77 / 2.09
Space group	P 4 21 2
Cell size a, b, c (Å), α, β, γ (°)	164.130, 164.130, 85.420, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 23.9

The binding sites of Magnesium atom in the Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir (pdb code 4rf2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir, PDB code: 4rf2:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:63.9 occ:0.50 O A:HOH456 2.1 36.6 1.0 OD2 A:ASP116 4.1 27.0 1.0 NH1 A:ARG108 4.7 48.5 1.0 OD1 A:ASP116 4.9 26.0 1.0 CG A:ASP116 4.9 26.8 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:25.4 occ:1.00 O A:HOH405 2.0 22.1 1.0 O A:HOH408 2.1 24.3 1.0 O A:HOH419 2.1 25.3 1.0 O A:GLN252 2.3 26.2 1.0 C A:GLN252 3.3 26.6 1.0 OXT A:GLN252 3.5 26.3 1.0 CG1 A:VAL148 4.3 26.3 1.0 O A:TYR249 4.5 23.1 1.0 O A:THR250 4.6 23.6 1.0 CA A:GLN252 4.6 25.1 1.0 CA A:THR250 4.8 22.0 1.0 C A:THR250 4.8 23.0 1.0 N A:GLN252 4.9 23.4 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Nadp+ Bound Ketoreductase From Lactobacillus Kefir within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:61.3 occ:0.50 OD2 B:ASP116 4.3 25.0 1.0 CB B:LEU111 4.4 21.4 1.0 OD1 B:ASP116 4.4 26.5 1.0 CD1 B:LEU111 4.5 21.4 1.0 CG B:ASP116 4.8 26.4 1.0

E.L.Noey, N.Tibrewal, G.Jimenez-Oses, S.Osuna, J.Park, C.M.Bond, D.Cascio, J.Liang, X.Zhang, G.W.Huisman, Y.Tang, K.N.Houk. Origins of Stereoselectivity in Evolved Ketoreductases. Proc.Natl.Acad.Sci.Usa V. 112 E7065 2015.
ISSN: ISSN 0027-8424
PubMed: 26644568
DOI: 10.1073/PNAS.1507910112