Chlorine 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:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fragment Az-003 Binding at the TAZPS89/14-3-3 Sigma Interface, PDB code: 6rhc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fragment Az-003 Binding at the TAZPS89/14-3-3 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-003 Binding at the TAZPS89/14-3-3 Sigma Interface within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:17.4 occ:1.00 O A:HOH609 3.0 28.4 1.0 O A:HOH634 3.1 29.6 1.0 CA A:TYR84 3.8 12.5 1.0 CD A:LYS87 3.9 25.7 1.0 CD1 A:TYR84 3.9 13.8 1.0 O A:GLU83 3.9 13.1 1.0 N A:TYR84 4.0 11.7 1.0 C A:GLU83 4.1 13.0 1.0 CB A:LYS87 4.1 16.8 1.0 CB A:TYR84 4.1 12.8 1.0 CB A:GLU83 4.4 15.2 1.0 CG A:TYR84 4.5 12.7 1.0 CG A:LYS87 4.6 21.0 1.0 O A:HOH461 4.7 21.3 1.0 CE1 A:TYR84 4.9 13.1 1.0 CA A:GLU83 4.9 14.4 1.0

Chlorine binding site 2 out of 2 in the Fragment Az-003 Binding at the TAZPS89/14-3-3 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-003 Binding at the TAZPS89/14-3-3 Sigma Interface within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:43.1 occ:1.00 O A:HOH513 2.4 18.4 1.0 NZ A:LYS124 2.8 18.5 1.0 CE A:LYS124 3.1 14.2 1.0 CD A:LYS124 3.6 12.4 1.0 CA A:ALA150 3.9 10.7 1.0 CB A:ALA150 4.0 11.0 1.0 N A:ALA150 4.1 11.4 1.0 OG A:SER149 4.3 22.5 1.0 C A:SER149 4.6 12.1 1.0 CG A:LYS124 4.7 9.9 1.0 OE1 A:GLU153 4.7 27.0 1.0 CB A:SER149 4.7 14.2 1.0 CD2 A:LEU121 4.7 11.6 1.0 O A:SER149 4.8 12.2 1.0 O A:SER146 4.8 10.8 1.0 O A:HOH549 4.8 45.4 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