Chlorine in PDB 7o5f: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-161

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-161, PDB code: 7o5f 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)	41.37 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.749, 112.429, 62.668, 90, 90, 90
R / Rfree (%)	18.4 / 22

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-161 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 TCF521-161 (pdb code 7o5f). 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 TCF521-161, PDB code: 7o5f:
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 TCF521-161


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 TCF521-161 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:20.9 occ:1.00 O A:HOH640 2.8 27.8 1.0 O A:HOH625 3.0 22.3 1.0 CA A:TYR84 3.9 10.5 1.0 O A:GLU83 3.9 8.4 1.0 CD A:LYS87 4.0 22.4 1.0 C A:GLU83 4.1 8.6 1.0 CB A:LYS87 4.1 12.5 1.0 N A:TYR84 4.1 6.0 1.0 CD1 A:TYR84 4.1 5.2 1.0 CB A:TYR84 4.3 8.5 1.0 CB A:GLU83 4.5 8.6 1.0 O A:HOH454 4.5 15.7 1.0 CG A:LYS87 4.6 17.9 1.0 CG A:TYR84 4.7 7.1 1.0 O A:HOH675 4.9 38.2 1.0 CA A:GLU83 4.9 6.5 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-161


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 TCF521-161 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:12.9 occ:1.00 O A:HOH480 2.3 22.8 1.0 O A:HOH604 2.4 16.8 1.0 O A:GLU110 2.5 12.4 1.0 OE2 A:GLU35 2.6 14.6 1.0 OE1 A:GLU35 2.8 24.4 1.0 CD A:GLU35 3.0 19.8 1.0 C A:GLU110 3.6 15.3 1.0 N A:GLY112 4.0 13.7 1.0 CG A:GLU35 4.4 10.5 1.0 CA A:GLU110 4.5 5.5 1.0 O A:HOH576 4.5 18.2 1.0 N A:ALA111 4.5 7.5 1.0 O A:HOH607 4.6 26.0 1.0 OE1 A:GLU110 4.6 21.7 1.0 CA A:ALA111 4.6 9.9 1.0 CB A:GLU110 4.6 10.5 1.0 CA A:GLY112 4.7 18.9 1.0 C A:ALA111 4.7 11.3 1.0 O A:HOH444 4.7 22.9 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