Chlorine in PDB 7o5u: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-168

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-168, PDB code: 7o5u 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)	45.64 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.595, 112.491, 62.688, 90, 90, 90
R / Rfree (%)	18.9 / 22.3

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-168 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 TCF521-168 (pdb code 7o5u). 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 TCF521-168, PDB code: 7o5u:
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 TCF521-168


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 TCF521-168 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:25.6 occ:1.00 O A:HOH638 2.8 29.9 1.0 O A:HOH660 2.8 26.7 1.0 CD A:LYS87 3.9 21.2 1.0 CA A:TYR84 3.9 13.5 1.0 O A:GLU83 4.0 8.1 1.0 C A:GLU83 4.1 11.3 1.0 CD1 A:TYR84 4.1 8.5 1.0 N A:TYR84 4.2 9.2 1.0 CB A:LYS87 4.2 17.4 1.0 CB A:TYR84 4.4 8.2 1.0 CB A:GLU83 4.5 10.2 1.0 O A:HOH440 4.5 19.4 1.0 CG A:LYS87 4.6 19.1 1.0 CG A:TYR84 4.7 6.9 1.0 CE A:LYS87 4.8 28.2 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-168


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 TCF521-168 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:14.1 occ:1.00 O A:HOH604 2.3 15.8 1.0 O A:HOH468 2.3 21.8 1.0 O A:GLU110 2.5 15.9 1.0 OE2 A:GLU35 2.7 18.3 1.0 OE1 A:GLU35 2.9 24.1 1.0 CD A:GLU35 3.1 25.2 1.0 C A:GLU110 3.7 18.4 1.0 N A:GLY112 4.0 14.7 1.0 CA A:GLU110 4.5 9.1 1.0 CG A:GLU35 4.5 13.2 1.0 O A:HOH529 4.5 25.2 1.0 O A:HOH617 4.6 30.9 1.0 N A:ALA111 4.6 11.1 1.0 OE1 A:GLU110 4.6 23.4 1.0 CA A:ALA111 4.6 10.0 1.0 CB A:GLU110 4.7 12.2 1.0 CA A:GLY112 4.7 20.5 1.0 C A:ALA111 4.8 15.9 1.0 O A:HOH429 4.8 26.7 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