Chlorine 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:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fragment Az-009 Binding at the P53PT387/14-3-3 Sigma Interface, PDB code: 6rws:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fragment Az-009 Binding at the P53PT387/14-3-3 Sigma Interface


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl301 b:40.0 occ:0.68 CL A:KLZ301 0.0 40.0 0.7 C A:KLZ301 1.4 22.8 0.3 C3 A:KLZ301 1.7 39.4 0.7 C1 A:KLZ301 2.3 24.7 0.3 C5 A:KLZ301 2.4 19.4 0.3 C2 A:KLZ301 2.7 39.6 0.7 C4 A:KLZ301 2.7 37.9 0.7 C9 A:KLZ301 2.8 27.2 0.3 C7 A:KLZ301 3.3 35.0 0.7 S A:KLZ301 3.3 15.1 0.3 C2 A:KLZ301 3.5 23.9 0.3 OD1 A:ASN42 3.6 18.8 1.0 C4 A:KLZ301 3.6 20.1 0.3 CG A:ASN42 4.0 18.0 1.0 C1 A:KLZ301 4.0 39.3 0.7 C5 A:KLZ301 4.0 37.2 0.7 C3 A:KLZ301 4.0 22.5 0.3 ND2 A:ASN42 4.4 16.6 1.0 S1 A:KLZ301 4.5 30.6 0.3 C A:KLZ301 4.5 38.7 0.7 C6 A:KLZ301 4.6 31.5 0.7 O A:HOH601 4.6 36.6 1.0 CB A:ASN42 4.6 9.8 1.0 C6 A:KLZ301 4.7 16.9 0.3 C7 A:KLZ301 4.7 18.0 0.3

Chlorine binding site 2 out of 2 in the Fragment Az-009 Binding at the P53PT387/14-3-3 Sigma Interface


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 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:Cl301 b:24.9 occ:0.31 CL A:KLZ301 0.0 24.9 0.3 C A:KLZ301 1.7 38.7 0.7 C3 A:KLZ301 1.7 22.5 0.3 C5 A:KLZ301 2.0 37.2 0.7 S A:KLZ301 2.3 35.1 0.7 C2 A:KLZ301 2.7 23.9 0.3 C4 A:KLZ301 2.7 20.1 0.3 C1 A:KLZ301 2.9 39.3 0.7 C7 A:KLZ301 3.3 18.0 0.3 C4 A:KLZ301 3.3 37.9 0.7 CG A:GLU39 3.6 18.4 1.0 C9 A:KLZ301 3.7 38.1 0.7 C6 A:KLZ301 3.8 31.5 0.7 CB A:GLU39 3.8 13.6 1.0 C2 A:KLZ301 3.9 39.6 0.7 CD A:GLU39 3.9 36.6 1.0 C1 A:KLZ301 4.0 24.7 0.3 OE2 A:GLU39 4.0 25.4 1.0 C5 A:KLZ301 4.0 19.4 0.3 C3 A:KLZ301 4.0 39.4 0.7 C7 A:KLZ301 4.1 35.0 0.7 CA A:GLU39 4.2 11.5 1.0 O A:HOH455 4.3 23.8 1.0 C A:KLZ301 4.5 22.8 0.3 C6 A:KLZ301 4.6 16.9 0.3 OE1 A:GLU39 4.6 31.4 1.0 S1 A:KLZ301 4.8 35.3 0.7 C8 A:KLZ301 4.9 27.9 0.7

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