Magnesium in PDB 6hn2: Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5

Protein crystallography data

The structure of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5, PDB code: 6hn2 was solved by E.Sijbesma, K.K.Hallenbeck, S.Leysen, M.R.Arkin, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.13 / 1.70
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 82.056, 112.364, 62.441, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 20.8

Other elements in 6hn2:

The structure of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5 (pdb code 6hn2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5, PDB code: 6hn2:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 6hn2

Go back to Magnesium Binding Sites List in 6hn2
Magnesium binding site 1 out of 2 in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:5.8
occ:0.50
OE1 A:GLU2 2.4 11.7 1.0
O A:HOH433 2.5 12.4 1.0
CD A:GLU2 3.4 11.6 1.0
OE2 A:GLU2 3.8 12.0 1.0
O A:HOH543 4.3 10.2 1.0
O A:HOH670 4.5 12.2 1.0
CG A:GLU2 4.7 9.1 1.0
CA A:GLU2 4.9 7.2 1.0
O A:HOH454 4.9 16.6 1.0
N A:ARG3 5.0 7.3 1.0

Magnesium binding site 2 out of 2 in 6hn2

Go back to Magnesium Binding Sites List in 6hn2
Magnesium binding site 2 out of 2 in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg302

b:17.6
occ:1.00
O A:HOH516 2.3 30.9 1.0
OE2 A:GLU89 2.4 12.5 1.0
CD A:GLU89 3.5 9.6 1.0
O A:HOH453 4.0 22.6 1.0
CG A:GLU89 4.2 9.9 1.0
O A:HOH518 4.3 25.8 1.0
OE1 A:GLU89 4.4 10.9 1.0
OE1 A:GLN93 4.5 10.3 1.0
NH1 A:ARG85 4.5 12.9 1.0
O A:HOH603 4.6 24.9 1.0
CG A:GLU86 4.7 13.8 1.0
NE2 A:GLN93 4.7 11.5 1.0
CB A:GLU89 4.8 8.4 1.0
OG1 A:THR90 4.9 12.4 1.0
CD A:GLN93 5.0 11.1 1.0

Reference:

E.Sijbesma, K.K.Hallenbeck, S.Leysen, P.J.De Vink, L.Skora, W.Jahnke, L.Brunsveld, M.R.Arkin, C.Ottmann. Site-Directed Fragment-Based Screening For the Discovery of Protein-Protein Interaction Stabilizers. J. Am. Chem. Soc. V. 141 3524 2019.
ISSN: ESSN 1520-5126
PubMed: 30707565
DOI: 10.1021/JACS.8B11658
Page generated: Mon Dec 14 22:50:07 2020

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