Magnesium in PDB 6sip: Fragment Az-011 Binding at the P53PT387/14-3-3 Sigma Interface

The structure of Fragment Az-011 Binding at the P53PT387/14-3-3 Sigma Interface, PDB code: 6sip was solved by S.Leysen, M.Wolter, X.Guillory, 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)	19.93 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.121, 112.570, 62.684, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 19.6

The structure of Fragment Az-011 Binding at the P53PT387/14-3-3 Sigma Interface also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Fragment Az-011 Binding at the P53PT387/14-3-3 Sigma Interface (pdb code 6sip). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Fragment Az-011 Binding at the P53PT387/14-3-3 Sigma Interface, PDB code: 6sip:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Fragment Az-011 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-011 Binding at the P53PT387/14-3-3 Sigma Interface within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:7.6 occ:1.00 O A:HOH559 2.4 22.6 1.0 OE2 A:GLU188 2.4 19.2 1.0 CD A:GLU188 3.4 15.4 1.0 CG A:GLU188 3.8 10.4 1.0 OE1 A:GLU188 4.5 15.9 1.0 O A:HOH684 4.6 28.8 1.0

Magnesium binding site 2 out of 2 in the Fragment Az-011 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 2 of Fragment Az-011 Binding at the P53PT387/14-3-3 Sigma Interface within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:11.7 occ:0.80 O A:HOH590 2.0 35.4 1.0 O A:HOH439 2.2 20.5 1.0 O A:HOH596 2.3 30.5 1.0 O A:HOH710 2.4 34.9 1.0 OE2 A:GLU89 2.4 14.7 1.0 O A:HOH587 2.5 32.0 1.0 CD A:GLU89 3.5 9.4 1.0 O A:HOH567 4.0 23.4 1.0 CG A:GLU89 4.2 8.1 1.0 OE1 A:GLU89 4.3 11.4 1.0 NH1 A:ARG85 4.3 12.7 1.0 O A:HOH495 4.4 25.7 1.0 OE1 A:GLN93 4.5 12.8 1.0 O A:HOH629 4.5 24.9 1.0 CG A:GLU86 4.7 14.8 1.0 NE2 A:GLN93 4.7 11.2 1.0 CB A:GLU89 4.8 8.0 1.0 OG1 A:THR90 4.9 13.9 1.0 CD A:GLN93 5.0 13.7 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