Chlorine in PDB 7o6g: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-176

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-176, PDB code: 7o6g was solved by M.Wolter, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.86 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.688, 112.45, 62.688, 90, 90, 90
R / Rfree (%)	17.9 / 21.6

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-176 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-176 (pdb code 7o6g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-176, PDB code: 7o6g:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-176


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-176 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:22.9 occ:1.00 O A:HOH646 2.9 27.0 1.0 O A:HOH672 3.0 25.9 1.0 CA A:TYR84 3.9 11.6 1.0 CD A:LYS87 4.0 20.9 1.0 O A:GLU83 4.0 8.9 1.0 CD1 A:TYR84 4.1 7.2 1.0 N A:TYR84 4.1 6.4 1.0 CB A:LYS87 4.1 15.5 1.0 C A:GLU83 4.1 10.9 1.0 CB A:TYR84 4.3 9.2 1.0 CB A:GLU83 4.5 10.5 1.0 O A:HOH451 4.6 16.4 1.0 CG A:TYR84 4.6 7.0 1.0 CG A:LYS87 4.6 20.4 1.0 CA A:GLU83 5.0 7.8 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-176


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-176 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:14.7 occ:1.00 O A:HOH509 2.3 22.8 1.0 O A:GLU110 2.4 12.8 1.0 OE2 A:GLU35 2.5 14.9 1.0 O A:HOH606 2.5 19.2 1.0 OE1 A:GLU35 2.8 24.9 1.0 CD A:GLU35 2.9 18.8 1.0 C A:GLU110 3.6 14.2 1.0 N A:GLY112 4.0 14.1 1.0 CG A:GLU35 4.4 14.8 1.0 CA A:GLU110 4.4 8.8 1.0 O A:HOH617 4.5 23.2 1.0 N A:ALA111 4.5 9.0 1.0 O A:HOH548 4.5 20.2 1.0 CA A:ALA111 4.6 10.7 1.0 CB A:GLU110 4.6 11.0 1.0 OE1 A:GLU110 4.6 23.8 1.0 C A:ALA111 4.7 13.6 1.0 CA A:GLY112 4.7 18.2 1.0 O A:HOH450 4.7 25.7 1.0

M.Wolter, D.Valenti, P.J.Cossar, S.Hristeva, L.M.Levy, T.Genski, T.Hoffmann, L.Brunsveld, D.Tzalis, C.Ottmann. An Exploration of Chemical Properties Required For Cooperative Stabilization of the 14-3-3 Interaction with Nf-Kappa B-Utilizing A Reversible Covalent Tethering Approach. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34076416
DOI: 10.1021/ACS.JMEDCHEM.1C00401