Chlorine in PDB 7o5s: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-167

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-167, PDB code: 7o5s 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)	45.55 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.592, 112.101, 62.515, 90, 90, 90
R / Rfree (%)	18.1 / 21.3

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-167 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-167 (pdb code 7o5s). 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 TCF521-167, PDB code: 7o5s:
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 TCF521-167


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 TCF521-167 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:20.8 occ:1.00 O A:HOH676 2.8 23.7 1.0 O A:HOH662 2.9 24.3 1.0 CD A:LYS87 3.8 21.5 1.0 CA A:TYR84 3.9 8.4 1.0 O A:GLU83 4.0 8.9 1.0 N A:TYR84 4.1 6.2 1.0 C A:GLU83 4.1 8.2 1.0 CB A:LYS87 4.1 10.8 1.0 CD1 A:TYR84 4.2 6.8 1.0 CB A:TYR84 4.3 9.2 1.0 CB A:GLU83 4.5 9.1 1.0 CG A:LYS87 4.5 20.8 1.0 O A:HOH462 4.6 15.4 1.0 CG A:TYR84 4.7 6.9 1.0 CA A:GLU83 5.0 7.6 1.0 CE A:LYS87 5.0 32.4 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-167


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 TCF521-167 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:10.5 occ:1.00 O A:HOH547 2.3 18.1 1.0 O A:GLU110 2.4 11.5 1.0 O A:HOH625 2.5 17.2 1.0 OE2 A:GLU35 2.5 13.9 1.0 OE1 A:GLU35 2.8 21.2 1.0 CD A:GLU35 3.0 21.1 1.0 C A:GLU110 3.6 15.2 1.0 N A:GLY112 4.0 12.0 1.0 O A:HOH630 4.2 28.2 1.0 CG A:GLU35 4.4 11.4 1.0 CA A:GLU110 4.4 7.6 1.0 N A:ALA111 4.5 9.3 1.0 O A:HOH551 4.5 17.0 1.0 CA A:ALA111 4.5 8.4 1.0 CB A:GLU110 4.6 9.8 1.0 OE1 A:GLU110 4.6 21.9 1.0 C A:ALA111 4.7 12.0 1.0 O A:HOH432 4.7 22.8 1.0 CA A:GLY112 4.8 11.4 1.0 O A:HOH540 4.9 18.8 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