Chlorine in PDB 7o5x: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-173

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-173, PDB code: 7o5x 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)	34.07 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.478, 112.233, 62.605, 90, 90, 90
R / Rfree (%)	18.5 / 21.9

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-173 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 TCF521-173 (pdb code 7o5x). 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 TCF521-173, PDB code: 7o5x:
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 TCF521-173


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 TCF521-173 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:23.2 occ:1.00 O A:HOH629 2.7 26.1 1.0 O A:HOH654 2.9 29.5 1.0 CD A:LYS87 3.8 27.4 1.0 CA A:TYR84 3.9 10.9 1.0 O A:GLU83 4.0 12.1 1.0 C A:GLU83 4.1 11.9 1.0 N A:TYR84 4.1 9.0 1.0 CB A:LYS87 4.1 15.9 1.0 CD1 A:TYR84 4.2 9.9 1.0 CB A:TYR84 4.3 10.0 1.0 CB A:GLU83 4.4 8.6 1.0 O A:HOH463 4.5 17.6 1.0 CG A:LYS87 4.5 21.8 1.0 CG A:TYR84 4.7 11.6 1.0 CA A:GLU83 4.9 10.4 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-173


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 TCF521-173 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:18.0 occ:1.00 O A:HOH594 2.4 20.8 1.0 O A:GLU110 2.5 16.4 1.0 OE2 A:GLU35 2.6 17.9 1.0 OE1 A:GLU35 3.0 30.5 1.0 CD A:GLU35 3.1 28.9 1.0 C A:GLU110 3.7 20.4 1.0 N A:GLY112 3.9 20.3 1.0 CG A:GLU35 4.5 14.8 1.0 CA A:GLU110 4.5 10.4 1.0 O A:HOH533 4.5 26.7 1.0 O A:HOH409 4.5 33.4 1.0 N A:ALA111 4.6 10.6 1.0 OE1 A:GLU110 4.6 28.9 1.0 O A:HOH600 4.6 29.9 1.0 CA A:ALA111 4.6 12.0 1.0 CA A:GLY112 4.6 25.2 1.0 C A:ALA111 4.7 15.6 1.0 CB A:GLU110 4.7 14.7 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