Magnesium in PDB 8c0k: Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075302)

The structure of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075302), PDB code: 8c0k 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)	66.13 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.839, 112.255, 62.9, 90, 90, 90
R / Rfree (%)	17.4 / 18.4

The structure of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075302) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075302) (pdb code 8c0k). 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 (1075302), PDB code: 8c0k:
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 (1075302)


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 (1075302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:49.4 occ:1.00 O A:HOH427 2.5 16.0 1.0 O A:HOH647 3.1 33.9 1.0 O A:HOH552 3.4 35.3 1.0 HZ2 A:LYS159 3.8 48.5 1.0 O A:HOH404 3.9 45.5 1.0 HZ1 A:LYS159 4.2 48.5 1.0 OE2 A:GLU189 4.3 18.4 1.0 O A:HOH550 4.3 22.1 1.0 NZ A:LYS159 4.4 40.4 1.0 O A:HOH595 4.7 32.8 1.0 HZ3 A:LYS159 4.7 48.5 1.0 HD13 A:LEU193 4.9 14.5 1.0

Magnesium binding site 2 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075302)


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 (1075302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:12.0 occ:0.59 OE1 A:GLU2 2.7 20.8 1.0 O A:HOH438 2.7 16.9 1.0 CD A:GLU2 3.7 21.6 1.0 OE2 A:GLU2 4.1 19.5 1.0 HA A:GLU2 4.1 12.3 1.0 H A:ARG3 4.1 13.9 1.0 O A:HOH563 4.5 16.9 1.0 O A:HOH642 4.6 19.2 1.0 HB3 A:GLU2 4.8 17.8 1.0 CG A:GLU2 4.9 16.7 1.0 CA A:GLU2 4.9 10.3 1.0 N A:ARG3 5.0 11.6 1.0

Magnesium binding site 3 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075302)


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 (1075302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:23.6 occ:1.00 O A:HOH461 2.0 26.3 1.0 O A:HOH596 2.3 33.7 1.0 OE2 A:GLU89 2.3 21.1 1.0 CD A:GLU89 3.4 16.7 1.0 HG2 A:GLU86 3.7 21.4 1.0 HG2 A:GLU89 3.8 16.3 1.0 HH12 A:ARG85 4.0 24.7 1.0 O A:HOH443 4.1 35.0 1.0 HE22 A:GLN93 4.1 18.6 1.0 CG A:GLU89 4.1 13.6 1.0 HB3 A:GLU89 4.2 15.6 1.0 OE1 A:GLU89 4.3 14.6 1.0 HH11 A:ARG85 4.4 24.7 1.0 HG1 A:THR90 4.5 22.5 1.0 HA A:GLU86 4.5 16.1 1.0 OE1 A:GLN93 4.5 17.9 1.0 O A:HOH516 4.5 35.9 1.0 NH1 A:ARG85 4.5 20.6 1.0 CG A:GLU86 4.6 17.8 1.0 HB3 A:GLU86 4.7 18.9 1.0 NE2 A:GLN93 4.7 15.5 1.0 CB A:GLU89 4.8 13.0 1.0 OG1 A:THR90 4.8 18.8 1.0 HG3 A:GLU89 4.9 16.3 1.0 CD A:GLN93 5.0 16.6 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