Magnesium in PDB 6hkf: Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 4

The structure of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 4, PDB code: 6hkf 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)	34.28 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.019, 112.531, 62.467, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21.1

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 4 (pdb code 6hkf). 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 4, PDB code: 6hkf:
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 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:31.3 occ:1.00 O A:HOH450 3.2 9.5 1.0 O A:HOH561 3.5 20.3 1.0 O A:HOH599 4.3 19.7 1.0 NZ A:LYS159 4.4 33.0 1.0 O A:HOH402 4.6 19.2 1.0 OE2 A:GLU189 4.7 7.8 1.0 O A:HOH562 4.9 22.1 1.0 O A:HOH408 5.0 27.2 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 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:12.1 occ:0.81 OE1 A:GLU2 2.4 10.5 1.0 O A:HOH413 2.5 9.3 1.0 CD A:GLU2 3.4 10.4 1.0 OE2 A:GLU2 3.8 10.5 1.0 O A:HOH515 4.3 10.4 1.0 O A:HOH614 4.5 9.8 1.0 CG A:GLU2 4.7 9.2 1.0 O A:HOH445 4.9 18.8 1.0 CA A:GLU2 4.9 7.4 1.0 N A:ARG3 5.0 6.4 1.0 CB A:GLU2 5.0 7.5 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 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:15.8 occ:1.00 O A:HOH584 2.3 22.5 1.0 OE2 A:GLU89 2.3 11.7 1.0 CD A:GLU89 3.4 8.8 1.0 O A:HOH471 4.0 21.1 1.0 CG A:GLU89 4.1 8.7 1.0 OE1 A:GLU89 4.3 8.2 1.0 NH1 A:ARG85 4.4 13.4 1.0 OE1 A:GLN93 4.4 7.7 1.0 O A:HOH566 4.6 24.0 1.0 NE2 A:GLN93 4.7 10.0 1.0 CG A:GLU86 4.8 10.9 1.0 CB A:GLU89 4.8 6.0 1.0 OG1 A:THR90 4.9 10.1 1.0 CD A:GLN93 5.0 13.1 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