Magnesium in PDB 6rhc: Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface

The structure of Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface, PDB code: 6rhc was solved by S.Genet, M.Wolter, X.Guillory, B.Somsen, S.Leysen, P.Castaldi, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.83 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.025, 112.307, 62.697, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 19.7

The structure of Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface (pdb code 6rhc). 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 Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface, PDB code: 6rhc:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface within 5.0Å range:

Magnesium binding site 2 out of 3 in the Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:16.7 occ:0.50 OE1 A:GLU2 2.1 16.7 1.0 O A:HOH419 2.4 16.4 1.0 CD A:GLU2 3.1 17.7 1.0 OE2 A:GLU2 3.4 16.9 1.0 O A:HOH584 4.2 16.2 1.0 CG A:GLU2 4.4 15.3 1.0 O A:HOH652 4.5 16.5 1.0 CA A:GLU2 4.5 11.6 1.0 CB A:GLU2 4.7 12.8 1.0 N A:ARG3 4.7 10.7 1.0 O A:HOH445 4.9 26.8 1.0

Magnesium binding site 3 out of 3 in the Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface within 5.0Å range: probe atom residue distance (Å) B Occ P:Mg101 b:26.4 occ:1.00 O P:LEU94 2.5 17.2 1.0 O A:HOH469 2.6 20.3 1.0 O A:ASP215 3.0 13.9 1.0 C P:LEU94 3.3 16.9 1.0 CA A:ASP215 3.5 14.6 1.0 C A:ASP215 3.7 14.1 1.0 CA P:GLN95 3.8 17.1 1.0 O P:HOH202 3.8 28.5 1.0 O P:HOH221 3.9 25.4 1.0 N P:GLN95 3.9 15.9 1.0 CB A:ASP215 4.0 16.2 1.0 CD1 A:ILE219 4.0 19.4 1.0 CG1 A:ILE219 4.1 16.0 1.0 OD1 A:ASP215 4.1 16.8 1.0 CB A:LEU218 4.2 16.9 1.0 CD2 A:LEU218 4.2 26.0 1.0 CD1 A:LEU218 4.3 27.3 1.0 CA P:LEU94 4.4 15.2 1.0 CG A:LEU218 4.5 23.3 1.0 CG A:ASP215 4.5 15.7 1.0 CB P:GLN95 4.5 17.1 1.0 N A:ASP215 4.8 14.5 1.0 C P:GLN95 4.9 17.2 1.0 O A:LYS214 4.9 15.0 1.0 N A:SER216 4.9 12.3 1.0 CB A:PRO167 5.0 11.4 1.0 N A:ILE219 5.0 12.7 1.0

X.Guillory, M.Wolter, S.Leysen, J.F.Neves, A.Kuusk, S.Genet, B.Somsen, J.Morrow, E.Rivers, L.Van Beek, J.Patel, R.Goodnow, H.Schoenherr, N.Fuller, Q.Cao, R.G.Doveston, L.Brunsveld, M.R.Arkin, M.P.Castaldi, H.Boyd, I.Landrieu, H.Chen, C.Ottmann. Fragment-Based Differential Targeting of Ppi Stabilizer Interfaces. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32501690
DOI: 10.1021/ACS.JMEDCHEM.9B01942