Magnesium in PDB 7o07: 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction)

The structure of 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction), PDB code: 7o07 was solved by B.A.Somsen, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.88 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.592, 112.585, 63.212, 90, 90, 90
R / Rfree (%)	18.4 / 19.6

The binding sites of Magnesium atom in the 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction) (pdb code 7o07). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction), PDB code: 7o07:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:21.0 occ:1.00 O A:HOH591 2.3 38.6 1.0 OE1 A:GLU75 2.4 32.5 1.0 CD A:GLU75 3.7 31.5 1.0 CG A:GLU75 4.5 34.8 1.0 OE2 A:GLU75 4.5 43.5 1.0 CB A:GLU75 4.6 36.4 1.0 OG A:SER74 5.0 51.7 1.0

Magnesium binding site 2 out of 4 in the 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:10.1 occ:1.00 O A:GLU110 2.3 15.2 1.0 O A:HOH601 2.4 19.1 1.0 O A:HOH609 2.4 17.6 1.0 OE1 A:GLU35 2.4 15.8 1.0 OE2 A:GLU35 2.6 18.4 1.0 CD A:GLU35 2.9 17.1 1.0 C A:GLU110 3.5 12.9 1.0 N A:GLY112 4.1 13.1 1.0 O A:HOH623 4.2 27.4 1.0 CG A:GLU35 4.3 12.7 1.0 CA A:GLU110 4.4 11.6 1.0 N A:ALA111 4.4 11.6 1.0 CA A:ALA111 4.5 12.3 1.0 CB A:GLU110 4.5 13.2 1.0 O A:HOH470 4.6 23.2 1.0 C A:ALA111 4.7 12.3 1.0 O A:HOH504 4.8 22.8 1.0 CA A:GLY112 4.9 15.0 1.0

Magnesium binding site 3 out of 4 in the 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:11.9 occ:0.50 OE1 A:GLU2 2.5 14.4 1.0 O A:HOH417 2.6 14.2 1.0 CD A:GLU2 3.5 13.4 1.0 OE2 A:GLU2 3.8 13.5 1.0 O A:HOH575 4.3 13.5 1.0 O A:HOH680 4.5 14.8 1.0 CG A:GLU2 4.7 11.8 1.0 CA A:GLU2 4.9 9.1 1.0 N A:ARG3 5.0 9.1 1.0

Magnesium binding site 4 out of 4 in the 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of 14-3-3SIGMA Covalently Bound to Peptide (Chloroacetamide-Cys Interaction) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:21.0 occ:1.00 O A:HOH408 2.0 30.6 1.0 O A:HOH435 2.2 24.8 1.0 O A:HOH605 2.3 43.2 1.0 OE2 A:GLU89 2.4 18.2 1.0 O A:HOH606 2.4 30.8 1.0 OE1 A:GLU86 2.4 24.1 0.5 OE2 A:GLU86 2.5 25.5 0.5 CD A:GLU86 2.8 18.9 0.5 CD A:GLU89 3.5 12.7 1.0 O A:HOH505 4.0 30.0 1.0 CG A:GLU89 4.2 12.7 1.0 OE1 A:GLU89 4.3 13.1 1.0 CG A:GLU86 4.4 17.4 0.5 O A:HOH492 4.4 29.9 1.0 NH1 A:ARG85 4.4 16.5 1.0 OE1 A:GLN93 4.5 14.8 1.0 O A:HOH577 4.6 33.2 1.0 NE2 A:GLN93 4.7 15.2 1.0 CG A:GLU86 4.8 14.2 0.5 CB A:GLU89 4.8 11.9 1.0 O A:HOH406 4.9 37.3 1.0 OG1 A:THR90 5.0 16.4 1.0

B.Tivon, R.Gabizon, B.A.Somsen, P.J.Cossar, C.Ottmann, N.London. Covalent Flexible Peptide Docking in Rosetta. Chem Sci V. 12 10836 2021.
ISSN: ISSN 2041-6520
PubMed: 34476063
DOI: 10.1039/D1SC02322E