Magnesium in PDB 6bd1: Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366

The structure of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366, PDB code: 6bd1 was solved by D.J.Kast, R.Dominguez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.42 / 2.35
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	59.916, 69.301, 84.732, 106.11, 95.56, 114.87
R / Rfree (%)	21.2 / 25.1

The binding sites of Magnesium atom in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366 (pdb code 6bd1). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366, PDB code: 6bd1:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg300 b:33.3 occ:1.00 OE2 A:GLU87 2.5 29.2 1.0 OE1 A:GLU84 2.6 41.9 1.0 O A:HOH479 2.6 38.7 1.0 OE2 A:GLU84 2.9 33.2 1.0 CD A:GLU84 3.1 36.4 1.0 HH12 A:ARG91 3.3 41.1 1.0 HH22 A:ARG91 3.5 45.9 1.0 CD A:GLU87 3.5 27.4 1.0 HH12 A:ARG83 3.9 30.9 1.0 OE1 A:GLU87 3.9 25.3 1.0 NH1 A:ARG91 4.0 34.2 1.0 NH2 A:ARG91 4.2 38.2 1.0 OG E:SER88 4.3 33.7 1.0 HB3 A:GLU87 4.4 28.0 1.0 O A:HOH440 4.5 27.4 1.0 HH11 A:ARG83 4.5 30.9 1.0 NH1 A:ARG83 4.5 25.7 1.0 CZ A:ARG91 4.6 41.7 1.0 HG E:SER88 4.6 40.5 1.0 HB2 A:GLU87 4.6 28.0 1.0 CG A:GLU84 4.6 30.8 1.0 HH11 A:ARG91 4.6 41.1 1.0 O A:VAL132 4.6 34.9 1.0 HA A:GLU84 4.7 27.8 1.0 CG A:GLU87 4.8 28.5 1.0 CB A:GLU87 4.8 23.3 1.0 HH21 A:ARG91 4.8 45.9 1.0 O E:HOH437 4.8 24.0 1.0 HG2 A:GLU84 4.9 37.0 1.0 SG A:CYS134 5.0 76.1 1.0

Magnesium binding site 2 out of 3 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg300 b:27.1 occ:1.00 O B:HOH434 1.9 36.7 1.0 O B:HOH411 2.2 32.1 1.0 OD1 B:ASP81 2.2 28.1 1.0 OE1 B:GLU84 2.5 33.5 1.0 CG B:ASP81 3.3 28.1 1.0 HA B:ASP81 3.5 30.3 1.0 CD B:GLU84 3.5 35.1 1.0 HE22 B:GLN77 3.7 36.2 1.0 HE21 B:GLN77 3.7 36.2 1.0 OE2 B:GLU84 3.8 40.9 1.0 NE2 B:GLN77 4.0 30.1 1.0 CB B:ASP81 4.2 26.5 1.0 OD2 B:ASP81 4.2 28.5 1.0 CA B:ASP81 4.2 25.2 1.0 HB3 B:ASP81 4.2 31.9 1.0 HG2 B:LYS80 4.3 43.6 1.0 HB2 B:GLU84 4.6 27.5 1.0 N B:ASP81 4.8 22.9 1.0 CG B:GLU84 4.8 28.3 1.0 H B:ASP81 5.0 27.5 1.0

Magnesium binding site 3 out of 3 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at S366 within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg300 b:38.4 occ:1.00 O F:HOH406 2.3 31.0 1.0 O F:HOH473 2.4 39.4 1.0 OD1 F:ASP81 2.4 29.7 1.0 OE1 F:GLU84 2.5 31.4 1.0 CG F:ASP81 3.5 31.5 1.0 HA F:ASP81 3.6 35.9 1.0 CD F:GLU84 3.7 32.4 1.0 HE22 F:GLN77 3.7 37.2 1.0 HE21 F:GLN77 3.9 37.2 1.0 OE2 F:GLU84 4.1 28.4 1.0 NE2 F:GLN77 4.1 31.0 1.0 OD2 F:ASP81 4.3 36.5 1.0 CB F:ASP81 4.4 28.1 1.0 HB3 F:ASP81 4.4 33.7 1.0 CA F:ASP81 4.4 29.8 1.0 O F:HOH420 4.5 23.9 1.0 HB2 F:GLU84 4.6 29.0 1.0 CG F:GLU84 4.9 28.9 1.0 N F:ASP81 5.0 26.5 1.0

D.J.Kast, R.Dominguez. Mechanism of IRSP53 Inhibition By 14-3-3. Nat Commun V. 10 483 2019.
ISSN: ESSN 2041-1723
PubMed: 30696821
DOI: 10.1038/S41467-019-08317-8