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Magnesium in PDB 6upe: Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate

Enzymatic activity of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate

All present enzymatic activity of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate:
3.1.3.12;

Protein crystallography data

The structure of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate, PDB code: 6upe was solved by C.M.Harvey, K.H.O'toole, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.40 / 2.24
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.159, 52.419, 108.615, 90.00, 100.58, 90.00
R / Rfree (%) 18.6 / 23.2

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate (pdb code 6upe). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate, PDB code: 6upe:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 6upe

Go back to Magnesium Binding Sites List in 6upe
Magnesium binding site 1 out of 2 in the Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:43.4
occ:1.00
 O30 A:OGS302 2.3 50.3 1.0
OD2 A:ASP20 2.6 38.1 1.0
OD1 A:ASP198 2.9 37.5 1.0
OD1 A:ASP202 2.9 30.5 1.0
OD1 A:ASP20 2.9 36.6 1.0
CG A:ASP20 3.0 29.9 1.0
O A:HOH466 3.1 40.0 1.0
O29 A:OGS302 3.1 34.7 1.0
S27 A:OGS302 3.3 58.3 1.0
CB A:ASP199 3.6 30.7 1.0
O A:ASP22 3.6 37.5 1.0
CG A:ASP202 3.8 33.0 1.0
OD2 A:ASP202 3.9 27.9 1.0
NZ A:LYS175 3.9 26.1 1.0
CG A:ASP198 4.0 30.1 1.0
CG2 A:THR201 4.1 25.0 1.0
N A:ASP199 4.2 25.3 1.0
O28 A:OGS302 4.3 42.8 1.0
CB A:ASP20 4.3 30.6 1.0
CA A:ASP199 4.5 29.6 1.0
O23 A:OGS302 4.6 49.8 1.0
N A:ASP198 4.6 30.8 1.0
C22 A:OGS302 4.6 51.3 1.0
OD2 A:ASP198 4.6 32.3 1.0
CG A:ASP199 4.7 35.6 1.0
OD2 A:ASP199 4.7 39.9 1.0
C A:ASP22 4.8 30.1 1.0
C A:ASP198 4.9 33.1 1.0

Magnesium binding site 2 out of 2 in 6upe

Go back to Magnesium Binding Sites List in 6upe
Magnesium binding site 2 out of 2 in the Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Trehalose-6-Phosphate Phosphatase From Salmonella Typhimurium Inhibited By 4-N-Octylphenyl Alpha-D-Glucopyranoside-6- Sulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg301

b:50.1
occ:1.00
 O30 B:OGS302 2.3 52.5 1.0
OD2 B:ASP20 2.6 48.1 1.0
OD1 B:ASP198 2.7 42.4 1.0
OD2 B:ASP202 3.0 39.5 1.0
CG B:ASP20 3.2 42.6 1.0
OD1 B:ASP20 3.2 42.9 1.0
O29 B:OGS302 3.3 38.0 1.0
S27 B:OGS302 3.4 50.3 1.0
CB B:ASP199 3.5 34.3 1.0
O B:ASP22 3.5 43.8 1.0
CG B:ASP198 3.8 42.3 1.0
CG B:ASP202 3.9 39.6 1.0
N B:ASP199 4.0 40.6 1.0
OD1 B:ASP202 4.1 37.1 1.0
CG2 B:THR201 4.1 33.0 1.0
NZ B:LYS175 4.3 37.4 1.0
CA B:ASP199 4.3 38.7 1.0
OD2 B:ASP198 4.4 39.6 1.0
O B:HOH450 4.4 45.7 1.0
O28 B:OGS302 4.5 39.8 1.0
C22 B:OGS302 4.5 46.9 1.0
CB B:ASP20 4.6 43.8 1.0
O23 B:OGS302 4.6 54.6 1.0
N B:ASP198 4.6 36.7 1.0
CG B:ASP199 4.6 39.7 1.0
C B:ASP22 4.6 43.0 1.0
OD2 B:ASP199 4.6 42.6 1.0
C B:ASP198 4.8 41.0 1.0
CB B:ASP198 5.0 43.3 1.0
CA B:ASP198 5.0 38.9 1.0

Reference:

C.M.Harvey, K.H.O'toole, C.Liu, P.Mariano, D.Dunaway-Mariano, K.N.Allen. Structural Analysis of Binding Determinants Ofsalmonella Typhimuriumtrehalose-6-Phosphate Phosphatase Using Ground-State Complexes. Biochemistry V. 59 3247 2020.
ISSN: ISSN 0006-2960
PubMed: 32786412
DOI: 10.1021/ACS.BIOCHEM.0C00317
Page generated: Wed Aug 13 18:39:52 2025

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