Magnesium in PDB 8bxi: Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361)

The structure of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361), PDB code: 8bxi was solved by E.J.Visser, E.M.F.Vandenboorn, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.31 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.083, 112.527, 62.544, 90, 90, 90
R / Rfree (%)	17 / 18.7

The binding sites of Magnesium atom in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361) (pdb code 8bxi). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361), PDB code: 8bxi:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:28.1 occ:1.00 O A:HOH438 3.1 11.8 1.0 O A:HOH606 3.2 23.9 1.0 HZ1 A:LYS159 4.0 43.3 1.0 O A:HOH475 4.2 17.9 1.0 HZ3 A:LYS159 4.3 43.3 1.0 O A:HOH703 4.4 23.3 1.0 O A:HOH563 4.4 22.2 1.0 NZ A:LYS159 4.5 36.1 1.0 HZ2 A:LYS159 4.5 43.3 1.0 OE2 A:GLU189 4.6 12.4 1.0 O A:HOH630 4.9 27.0 1.0

Magnesium binding site 2 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:10.1 occ:0.67 O A:HOH629 2.4 24.6 1.0 OE1 A:GLU2 2.6 11.9 1.0 O A:HOH422 2.6 12.4 1.0 CD A:GLU2 3.6 10.9 1.0 OE2 A:GLU2 4.0 12.9 1.0 HA A:GLU2 4.1 10.2 1.0 H A:ARG3 4.2 9.9 1.0 O A:HOH477 4.3 13.1 1.0 O A:HOH607 4.5 12.7 1.0 O A:HOH404 4.6 31.0 1.0 CG A:GLU2 4.9 9.5 1.0 HB3 A:GLU2 4.9 11.1 1.0 CA A:GLU2 4.9 8.5 1.0

Magnesium binding site 3 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074361) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:15.8 occ:1.00 OE2 A:GLU89 2.3 14.3 1.0 O A:HOH641 2.4 22.8 1.0 OE2 A:GLU86 2.5 22.9 1.0 OE1 A:GLU86 2.5 24.6 1.0 CD A:GLU86 2.9 18.6 1.0 CD A:GLU89 3.4 10.1 1.0 HG2 A:GLU89 3.8 13.4 1.0 HH12 A:ARG85 3.9 18.3 1.0 HE22 A:GLN93 4.0 15.3 1.0 O A:HOH531 4.1 26.6 1.0 CG A:GLU89 4.2 11.2 1.0 HB3 A:GLU89 4.3 12.3 1.0 HH11 A:ARG85 4.3 18.3 1.0 OE1 A:GLU89 4.3 11.1 1.0 CG A:GLU86 4.4 14.8 1.0 NH1 A:ARG85 4.5 15.2 1.0 HA A:GLU86 4.5 12.4 1.0 OE1 A:GLN93 4.5 12.7 1.0 HG1 A:THR90 4.5 17.2 1.0 O A:HOH492 4.6 23.7 1.0 O A:HOH575 4.6 23.7 1.0 NE2 A:GLN93 4.7 12.7 1.0 HG3 A:GLU86 4.8 17.8 1.0 HG2 A:GLU86 4.8 17.8 1.0 CB A:GLU89 4.8 10.2 1.0 OG1 A:THR90 4.9 14.3 1.0 CD A:GLN93 5.0 11.7 1.0 HG3 A:GLU89 5.0 13.4 1.0

E.J.Visser, P.Jaishankar, E.Sijbesma, M.A.M.Pennings, E.M.F.Vandenboorn, X.Guillory, R.J.Neitz, J.Morrow, S.Dutta, A.R.Renslo, L.Brunsveld, M.R.Arkin, C.Ottmann. From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions Via Fragment Linking. Angew.Chem.Int.Ed.Engl. 08004 2023.
ISSN: ESSN 1521-3773
PubMed: 37455289
DOI: 10.1002/ANIE.202308004