Magnesium in PDB 6bcr: Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340

The structure of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340, PDB code: 6bcr 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)	31.29 / 1.99
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	60.007, 69.114, 84.560, 105.25, 95.72, 115.04
R / Rfree (%)	19.5 / 22.9

The structure of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Magnesium atom in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 (pdb code 6bcr). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340, PDB code: 6bcr:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


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 T340 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg300 b:36.9 occ:1.00 O A:HOH433 2.3 41.3 1.0 OD1 A:ASP81 2.4 42.6 1.0 OE1 A:GLU84 2.6 45.4 0.5 CG A:ASP81 3.5 44.7 1.0 CD A:GLU84 3.6 42.3 0.5 HA A:ASP81 3.6 41.8 1.0 HE21 A:GLN77 3.9 45.0 1.0 OE2 A:GLU84 3.9 49.2 0.5 HE22 A:GLN77 4.0 45.0 1.0 NE2 A:GLN77 4.2 37.5 1.0 OD2 A:ASP81 4.3 39.7 1.0 HG3 A:GLU84 4.3 44.0 0.5 CB A:ASP81 4.3 38.9 1.0 HB3 A:ASP81 4.4 46.6 1.0 CA A:ASP81 4.4 34.8 1.0 O A:HOH427 4.6 43.3 1.0 O A:HOH446 4.6 37.7 1.0 HB2 A:GLU84 4.7 42.6 0.5 HB2 A:GLU84 4.7 42.6 0.5 HG2 A:LYS80 4.7 60.5 1.0 CG A:GLU84 4.9 36.7 0.5 N A:ASP81 5.0 33.1 1.0

Magnesium binding site 2 out of 5 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


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 T340 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:58.5 occ:1.00 OE2 A:GLU87 2.4 41.0 1.0 HH22 A:ARG91 2.7 60.5 1.0 OE2 A:GLU84 2.7 49.2 0.5 OE1 A:GLU84 3.1 45.4 0.5 HH21 A:ARG83 3.2 66.8 1.0 CD A:GLU84 3.3 42.3 0.5 HH12 A:ARG91 3.5 56.5 1.0 CD A:GLU87 3.5 38.1 1.0 NH2 A:ARG91 3.5 50.4 1.0 NH2 A:ARG83 3.9 55.6 1.0 HH22 A:ARG83 3.9 66.8 1.0 OE1 A:GLU87 3.9 34.4 1.0 HH21 A:ARG91 4.0 60.5 1.0 HG2 A:GLU84 4.0 44.0 0.5 O A:HOH413 4.1 34.8 1.0 NH1 A:ARG91 4.1 47.1 1.0 CZ A:ARG91 4.3 48.8 1.0 O A:HOH463 4.3 42.9 1.0 HB3 A:GLU87 4.5 39.1 1.0 O A:VAL132 4.6 44.9 1.0 O A:HOH455 4.7 52.1 1.0 CG A:GLU87 4.8 40.7 1.0 CG A:GLU84 4.8 36.7 0.5 HH11 A:ARG91 4.9 56.5 1.0 HA A:GLU84 5.0 41.9 0.5 HG2 A:GLU87 5.0 48.9 1.0

Magnesium binding site 3 out of 5 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


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 T340 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:34.6 occ:1.00 O B:HOH456 2.1 49.2 1.0 O B:HOH420 2.3 40.9 1.0 OE2 B:GLU87 2.4 38.0 1.0 OE1 B:GLU84 2.5 47.4 1.0 O F:HOH486 2.5 57.0 1.0 O B:HOH471 2.6 51.6 1.0 OE2 B:GLU84 2.6 39.1 1.0 HH22 B:ARG91 2.7 67.4 1.0 CD B:GLU84 2.9 44.7 1.0 HH11 B:ARG83 3.3 73.3 1.0 CD B:GLU87 3.4 38.0 1.0 NH2 B:ARG91 3.5 56.1 1.0 HH12 B:ARG91 3.8 65.0 1.0 OE1 B:GLU87 3.8 42.0 1.0 HH21 B:ARG91 3.9 67.4 1.0 NH1 B:ARG83 4.0 61.0 1.0 HH12 B:ARG83 4.1 73.3 1.0 O B:HOH430 4.2 43.0 1.0 OG F:SER88 4.2 44.5 1.0 O B:HOH427 4.3 37.0 1.0 O F:HOH426 4.4 45.3 1.0 HG F:SER88 4.4 53.4 1.0 NH1 B:ARG91 4.4 54.2 1.0 CZ B:ARG91 4.4 57.1 1.0 HB3 B:GLU87 4.4 41.9 1.0 CG B:GLU84 4.5 32.6 1.0 O B:VAL132 4.5 43.5 1.0 HB2 B:GLU87 4.6 41.9 1.0 HA B:GLU84 4.6 34.5 1.0 CG B:GLU87 4.7 42.1 1.0 HG2 B:GLU84 4.8 39.2 1.0 CB B:GLU87 4.8 34.9 1.0 HE B:ARG83 4.8 62.5 1.0 HG3 B:GLU84 4.9 39.2 1.0

Magnesium binding site 4 out of 5 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg300 b:36.6 occ:1.00 O E:HOH497 2.1 42.1 1.0 O E:HOH401 2.3 40.0 1.0 O E:HOH430 2.4 45.2 1.0 OD1 E:ASP81 2.4 35.6 1.0 OE1 E:GLU84 2.5 48.1 1.0 CG E:ASP81 3.5 39.1 1.0 HA E:ASP81 3.5 36.3 1.0 CD E:GLU84 3.5 46.5 1.0 HE21 E:GLN77 3.8 50.5 1.0 OE2 E:GLU84 3.9 49.8 1.0 HE22 E:GLN77 4.0 50.5 1.0 NE2 E:GLN77 4.2 42.1 1.0 CB E:ASP81 4.2 36.4 1.0 HB3 E:ASP81 4.2 43.8 1.0 OD2 E:ASP81 4.3 40.4 1.0 CA E:ASP81 4.3 30.2 1.0 HB2 E:GLU84 4.5 42.3 1.0 O E:HOH416 4.7 35.0 1.0 CG E:GLU84 4.8 34.8 1.0 N E:ASP81 4.9 32.0 1.0

Magnesium binding site 5 out of 5 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg300 b:60.1 occ:1.00 O F:HOH403 2.0 61.0 1.0 OE2 F:GLU87 2.3 51.3 1.0 OE2 F:GLU84 2.8 52.5 1.0 CD F:GLU87 3.1 45.7 1.0 HH11 F:ARG83 3.3 69.0 1.0 OE1 F:GLU87 3.4 41.1 1.0 CD F:GLU84 3.6 57.8 1.0 OE1 F:GLU84 3.8 61.8 1.0 HH21 F:ARG91 4.0 57.4 1.0 NH1 F:ARG83 4.0 57.5 1.0 O F:HOH416 4.0 39.2 1.0 HH12 F:ARG83 4.1 69.0 1.0 HG2 F:GLU87 4.4 48.1 1.0 CG F:GLU87 4.4 40.0 1.0 HE F:ARG91 4.5 48.0 1.0 O F:HOH464 4.5 38.8 1.0 NH2 F:ARG91 4.8 47.8 1.0 O F:HOH498 4.8 48.9 1.0 HB3 F:GLU87 4.9 37.3 1.0 HA F:GLU84 4.9 38.4 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