Calcium in PDB 5a9s: Nadph Complex of Imine Reductase From Amycolatopsis Orientalis

All present enzymatic activity of Nadph Complex of Imine Reductase From Amycolatopsis Orientalis:
1.5.1.48;

The structure of Nadph Complex of Imine Reductase From Amycolatopsis Orientalis, PDB code: 5a9s was solved by H.Man, G.Aleku, N.J.Turner, G.Grogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.29 / 2.06
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.790, 66.060, 147.880, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 22.5

The binding sites of Calcium atom in the Nadph Complex of Imine Reductase From Amycolatopsis Orientalis (pdb code 5a9s). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Nadph Complex of Imine Reductase From Amycolatopsis Orientalis, PDB code: 5a9s:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Nadph Complex of Imine Reductase From Amycolatopsis Orientalis


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Nadph Complex of Imine Reductase From Amycolatopsis Orientalis within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca500 b:52.9 occ:1.00 O A:ALA223 2.3 28.5 1.0 O A:ILE226 2.3 31.5 1.0 O A:LYS220 2.5 25.0 1.0 O A:ALA221 2.5 27.3 1.0 O A:HOH2061 2.6 39.7 1.0 C A:ALA221 3.1 30.9 1.0 C A:ALA223 3.4 31.2 1.0 C A:ILE226 3.5 34.8 1.0 C A:LYS220 3.5 29.1 1.0 N A:ALA223 3.5 28.3 1.0 CA A:ALA221 3.5 26.6 1.0 CA A:ALA223 3.9 27.7 1.0 C A:GLU222 4.0 29.7 1.0 N A:ALA221 4.0 28.8 1.0 N A:ILE226 4.0 28.6 1.0 CA A:ILE226 4.1 32.3 1.0 N A:GLU222 4.1 29.1 1.0 CB A:ILE226 4.2 32.2 1.0 CB A:ALA223 4.3 27.4 1.0 N A:PRO224 4.4 31.9 1.0 CA A:GLU222 4.5 27.1 1.0 O A:GLU222 4.5 27.7 1.0 N A:ASP227 4.6 38.0 1.0 CA A:PRO224 4.6 32.2 1.0 C A:PRO224 4.7 31.4 1.0 CG2 A:ILE226 4.7 36.5 1.0 CA A:LYS220 4.8 28.4 1.0 CA A:ASP227 4.8 46.9 1.0 O A:PRO224 4.9 36.0 1.0 CB A:ALA221 4.9 28.5 1.0 N A:THR225 5.0 28.1 1.0

Calcium binding site 2 out of 2 in the Nadph Complex of Imine Reductase From Amycolatopsis Orientalis


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Nadph Complex of Imine Reductase From Amycolatopsis Orientalis within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca500 b:57.9 occ:1.00 O B:ILE226 2.3 34.9 1.0 O B:ALA223 2.4 34.8 1.0 O B:ALA221 2.6 29.6 1.0 O B:LYS220 2.6 26.6 1.0 O B:HOH2049 2.7 39.4 1.0 O B:HOH2048 2.8 39.5 1.0 C B:ALA221 3.2 26.8 1.0 C B:ILE226 3.4 38.5 1.0 C B:ALA223 3.5 35.2 1.0 CA B:ALA221 3.6 25.0 1.0 C B:LYS220 3.7 25.3 1.0 N B:ALA223 3.7 30.7 1.0 N B:ILE226 4.0 36.5 1.0 CA B:ILE226 4.1 38.0 1.0 C B:GLN222 4.1 30.8 1.0 CA B:ALA223 4.1 32.5 1.0 N B:ALA221 4.1 25.8 1.0 N B:GLN222 4.2 27.6 1.0 CB B:ILE226 4.2 42.0 1.0 N B:ASP227 4.5 46.1 1.0 CB B:ALA223 4.5 33.0 1.0 N B:PRO224 4.5 39.0 1.0 O B:HOH2047 4.5 48.5 1.0 O B:GLN222 4.6 27.3 1.0 CA B:GLN222 4.6 29.4 1.0 CA B:PRO224 4.7 39.1 1.0 C B:PRO224 4.7 35.3 1.0 CA B:ASP227 4.7 48.5 1.0 CG2 B:ILE226 4.8 41.3 1.0 O B:PRO224 4.9 34.2 1.0

G.A.Aleku, H.Man, S.P.France, F.Leipold, S.Hussain, L.Toca-Gonzalez, R.Marchington, S.Hart, J.P.Turkenburg, G.Grogan, N.J.Turner. Stereoselectivity and Structural Characterization of An Imine Reductase (Ired) From Amycolatopsis Orientalis Acs Catalysis V. 6 3880 2016.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.6B00782