Magnesium in PDB 3zoa: The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose

All present enzymatic activity of The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose:
3.2.1.1; 5.4.99.16;

The structure of The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose, PDB code: 3zoa was solved by S.Caner, N.Nguyen, A.Aguda, R.Zhang, Y.T.Pan, S.G.Withers, G.D.Brayer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.816 / 1.85
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	127.180, 127.180, 216.950, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.81

The structure of The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose also contains other interesting chemical elements:

Chlorine	(Cl)	7 atoms
Calcium	(Ca)	2 atoms

The binding sites of Magnesium atom in the The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose (pdb code 3zoa). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose, PDB code: 3zoa:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1593 b:21.1 occ:1.00 OD1 A:ASP51 2.0 21.4 1.0 O A:ILE57 2.0 22.1 1.0 OD2 A:ASP59 2.1 20.4 1.0 OD1 A:ASN53 2.1 22.8 1.0 O A:HOH2024 2.1 21.9 1.0 OD1 A:ASP55 2.1 24.3 1.0 CG A:ASP55 3.1 27.4 1.0 CG A:ASN53 3.1 33.6 1.0 CG A:ASP51 3.1 23.1 1.0 C A:ILE57 3.2 18.5 1.0 CG A:ASP59 3.2 23.9 1.0 OD2 A:ASP55 3.4 27.6 1.0 ND2 A:ASN53 3.6 40.4 1.0 N A:ILE57 3.8 19.0 1.0 CB A:ASP59 3.8 20.4 1.0 CA A:ILE57 3.9 21.4 1.0 CB A:ASP51 4.0 21.0 1.0 OD2 A:ASP51 4.0 21.3 1.0 CA A:ASP51 4.0 19.0 1.0 N A:ASN53 4.1 25.1 1.0 CB A:ILE57 4.2 25.8 1.0 C A:GLY58 4.2 19.9 1.0 N A:ASP55 4.2 21.9 1.0 N A:GLY58 4.3 18.4 1.0 OD1 A:ASP59 4.3 23.6 1.0 N A:SER52 4.3 21.2 1.0 CB A:ASP55 4.4 27.7 1.0 CB A:ASN53 4.4 28.2 1.0 O A:GLY58 4.4 19.8 1.0 C A:ASP51 4.4 24.0 1.0 N A:ASP59 4.4 20.0 1.0 CA A:GLY58 4.5 16.9 1.0 CA A:ASN53 4.5 28.1 1.0 O A:GLU104 4.6 31.6 1.0 N A:ALA54 4.6 24.9 1.0 C A:ASN53 4.7 30.9 1.0 CA A:ASP55 4.7 24.8 1.0 N A:GLY56 4.7 23.3 1.0 CA A:ASP59 4.8 20.7 1.0 C A:ASP55 4.9 24.7 1.0

Magnesium binding site 2 out of 2 in the The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Structure of Trehalose Synthase (Tres) of Mycobacterium Smegmatis in Complex with Acarbose within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1592 b:24.1 occ:1.00 OD1 B:ASP51 2.0 23.3 1.0 O B:ILE57 2.1 21.8 1.0 O B:HOH2031 2.1 22.4 1.0 OD2 B:ASP59 2.1 23.8 1.0 OD1 B:ASN53 2.1 27.4 1.0 OD1 B:ASP55 2.2 25.4 1.0 CG B:ASP55 3.1 29.1 1.0 CG B:ASP51 3.1 26.2 1.0 CG B:ASN53 3.2 31.4 1.0 C B:ILE57 3.2 24.1 1.0 CG B:ASP59 3.2 25.4 1.0 OD2 B:ASP55 3.4 27.5 1.0 ND2 B:ASN53 3.6 33.1 1.0 CB B:ASP59 3.9 23.4 1.0 N B:ILE57 3.9 21.7 1.0 CB B:ASP51 3.9 21.8 1.0 CA B:ILE57 4.0 20.9 1.0 OD2 B:ASP51 4.0 22.2 1.0 CA B:ASP51 4.0 20.1 1.0 N B:ASN53 4.1 25.8 1.0 CB B:ILE57 4.2 25.4 1.0 C B:GLY58 4.2 23.1 1.0 N B:SER52 4.3 23.2 1.0 N B:GLY58 4.3 20.4 1.0 OD1 B:ASP59 4.3 24.5 1.0 N B:ASP55 4.3 25.8 1.0 C B:ASP51 4.4 24.9 1.0 CB B:ASP55 4.4 27.3 1.0 N B:ASP59 4.4 22.4 1.0 CB B:ASN53 4.4 27.6 1.0 O B:GLY58 4.4 20.2 1.0 CA B:GLY58 4.5 19.8 1.0 O B:GLU104 4.6 36.3 1.0 CA B:ASN53 4.6 28.3 1.0 N B:ALA54 4.6 26.4 1.0 C B:ASN53 4.7 29.1 1.0 N B:GLY56 4.7 23.9 1.0 CA B:ASP55 4.8 26.1 1.0 CA B:ASP59 4.8 20.4 1.0 C B:ASP55 5.0 26.6 1.0

S.Caner, N.Nguyen, A.Aguda, R.Zhang, Y.T.Pan, S.G.Withers, G.D.Brayer. The Structure of the Mycobacterium Smegmatis Trehalose Synthase Reveals An Unusual Active Site Configuration and Acarbose-Binding Mode. Glycobiology V. 23 1075 2013.
ISSN: ISSN 0959-6658
PubMed: 23735230
DOI: 10.1093/GLYCOB/CWT044