Magnesium in PDB 8bx3: Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074372)

The structure of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074372), PDB code: 8bx3 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)	40.96 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.92, 112.508, 62.491, 90, 90, 90
R / Rfree (%)	18.2 / 18.9

The structure of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074372) also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Magnesium atom in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074372) (pdb code 8bx3). 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 (1074372), PDB code: 8bx3:
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 (1074372)


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 (1074372) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:31.6 occ:1.00 O A:HOH434 3.1 14.7 1.0 O A:HOH592 3.2 28.7 1.0 O A:HOH670 3.2 26.9 1.0 HZ2 A:LYS159 4.2 44.5 1.0 O A:HOH453 4.3 21.5 1.0 O A:HOH639 4.4 24.7 1.0 O A:HOH729 4.5 26.6 1.0 HZ1 A:LYS159 4.5 44.5 1.0 O A:HOH684 4.6 27.0 1.0 OE2 A:GLU189 4.7 14.3 1.0 NZ A:LYS159 4.8 37.1 1.0 O A:HOH601 4.9 32.3 1.0

Magnesium binding site 2 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074372)


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 (1074372) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:12.5 occ:0.69 O A:HOH631 2.2 28.9 1.0 OE1 A:GLU2 2.3 15.3 1.0 O A:HOH425 2.4 14.2 1.0 CD A:GLU2 3.3 13.3 1.0 OE2 A:GLU2 3.6 15.1 1.0 HA A:GLU2 4.1 12.6 1.0 O A:HOH591 4.1 14.4 1.0 H A:ARG3 4.2 13.2 1.0 O A:HOH712 4.3 15.0 1.0 CG A:GLU2 4.6 12.4 1.0 HB3 A:GLU2 4.6 15.2 1.0 O A:HOH530 4.7 20.1 1.0 CA A:GLU2 4.9 10.5 1.0 HG2 A:GLU2 4.9 14.9 1.0 CB A:GLU2 4.9 12.7 1.0 N A:ARG3 5.0 11.0 1.0

Magnesium binding site 3 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074372)


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 (1074372) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:20.0 occ:1.00 O A:HOH467 2.2 25.1 1.0 O A:HOH482 2.3 32.9 1.0 O A:HOH655 2.3 29.7 1.0 O A:HOH630 2.3 27.5 1.0 OE2 A:GLU89 2.4 18.1 1.0 O A:HOH572 2.4 32.7 1.0 CD A:GLU89 3.4 13.3 1.0 HG2 A:GLU86 3.6 21.6 1.0 HG2 A:GLU89 3.8 15.6 1.0 HH12 A:ARG85 4.0 22.4 1.0 HE22 A:GLN93 4.0 18.1 1.0 O A:HOH535 4.1 27.5 1.0 CG A:GLU89 4.2 13.0 1.0 HB3 A:GLU89 4.3 14.6 1.0 OE1 A:GLU89 4.3 13.4 1.0 HH11 A:ARG85 4.4 22.4 1.0 O A:HOH567 4.4 26.9 1.0 HA A:GLU86 4.5 14.3 1.0 O A:HOH635 4.5 28.1 1.0 NH1 A:ARG85 4.5 18.6 1.0 OE1 A:GLN93 4.5 15.3 1.0 HG1 A:THR90 4.5 19.7 1.0 CG A:GLU86 4.6 18.0 1.0 NE2 A:GLN93 4.7 15.0 1.0 CB A:GLU89 4.8 12.1 1.0 OG1 A:THR90 4.8 16.4 1.0 HB3 A:GLU86 4.9 17.9 1.0 HG3 A:GLU89 5.0 15.6 1.0 CD A:GLN93 5.0 14.6 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