Magnesium in PDB 6rws: Fragment Az-009 Binding at the P53PT387/14-3-3 Sigma Interface

The structure of Fragment Az-009 Binding at the P53PT387/14-3-3 Sigma Interface, PDB code: 6rws was solved by S.Leysen, X.Guillory, M.Wolter, S.Genet, B.Somsen, J.Patel, P.Castaldi, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.11 / 1.53
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.221, 112.213, 62.697, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 20

The structure of Fragment Az-009 Binding at the P53PT387/14-3-3 Sigma Interface also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Fragment Az-009 Binding at the P53PT387/14-3-3 Sigma Interface (pdb code 6rws). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Fragment Az-009 Binding at the P53PT387/14-3-3 Sigma Interface, PDB code: 6rws:

Magnesium binding site 1 out of 1 in the Fragment Az-009 Binding at the P53PT387/14-3-3 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-009 Binding at the P53PT387/14-3-3 Sigma Interface within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:12.6 occ:1.00 O A:HOH566 2.1 29.4 1.0 O A:GLU110 2.3 18.9 1.0 OE2 A:GLU35 2.3 19.8 1.0 O A:HOH605 2.4 23.5 1.0 OE1 A:GLU35 2.7 31.2 1.0 CD A:GLU35 2.8 31.1 1.0 C A:GLU110 3.5 18.8 1.0 N A:GLY112 4.1 18.9 1.0 O A:HOH610 4.1 41.9 1.0 CG A:GLU35 4.3 14.1 1.0 CA A:GLU110 4.4 13.3 1.0 N A:ALA111 4.5 14.5 1.0 O A:HOH447 4.5 25.9 1.0 OE1 A:GLU110 4.5 37.4 1.0 CA A:ALA111 4.6 14.8 1.0 CB A:GLU110 4.6 15.6 1.0 O A:HOH620 4.7 48.0 1.0 C A:ALA111 4.7 19.4 1.0 O A:HOH510 4.8 35.0 1.0 CA A:GLY112 4.8 18.6 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