Magnesium in PDB 6hhp: Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 1

The structure of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 1, PDB code: 6hhp 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)	34.02 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.867, 112.213, 62.408, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 21.5

The structure of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

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 1 (pdb code 6hhp). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 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 1, PDB code: 6hhp:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:28.2 occ:1.00 O A:HOH479 3.4 9.4 1.0 O A:HOH537 3.4 27.6 1.0 O A:HOH681 4.2 18.9 1.0 NZ A:LYS159 4.4 29.8 1.0 O A:HOH404 4.5 20.6 1.0 O A:HOH602 4.5 20.7 1.0 OE2 A:GLU189 4.8 8.1 1.0

Magnesium binding site 2 out of 3 in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:4.1 occ:0.50 OE2 A:GLU2 2.4 10.1 1.0 O A:HOH432 2.5 11.4 1.0 CD A:GLU2 3.4 8.7 1.0 OE1 A:GLU2 3.8 10.4 1.0 O A:HOH544 4.3 9.5 1.0 O A:HOH692 4.5 10.8 1.0 CG A:GLU2 4.7 6.4 1.0 CA A:GLU2 4.9 7.2 1.0 N A:ARG3 4.9 7.1 1.0 O A:HOH474 5.0 15.6 1.0

Magnesium binding site 3 out of 3 in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:19.8 occ:1.00 OE2 A:GLU89 2.3 11.0 1.0 O A:HOH601 2.4 30.1 1.0 O A:HOH628 2.4 25.6 1.0 CD A:GLU89 3.4 8.5 1.0 O A:HOH441 3.9 22.1 1.0 CG A:GLU89 4.1 7.4 1.0 O A:HOH570 4.2 24.2 1.0 OE1 A:GLU89 4.3 7.4 1.0 NH1 A:ARG85 4.5 12.3 1.0 OE1 A:GLN93 4.5 8.5 1.0 NE2 A:GLN93 4.6 11.3 1.0 CG A:GLU86 4.7 12.3 1.0 O A:HOH621 4.8 26.8 1.0 CB A:GLU89 4.8 6.0 1.0 CD A:GLN93 5.0 12.4 1.0

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