Chlorine in PDB 7nxy: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181, PDB code: 7nxy 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)	45.66 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.572, 113.018, 62.661, 90, 90, 90
R / Rfree (%)	19.1 / 20.5

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
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 TCF521-181 (pdb code 7nxy). 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 TCF521-181, PDB code: 7nxy:
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 TCF521-181


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 TCF521-181 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:19.6 occ:1.00 OE2 A:GLU35 2.3 19.2 1.0 O A:GLU110 2.3 21.0 1.0 O A:HOH572 2.3 27.8 1.0 O A:HOH437 2.5 29.6 1.0 OE1 A:GLU35 2.9 32.7 1.0 CD A:GLU35 3.0 26.6 1.0 C A:GLU110 3.5 16.5 1.0 N A:GLY112 4.1 21.1 1.0 CA A:GLU110 4.4 15.7 1.0 CG A:GLU35 4.4 18.8 1.0 N A:ALA111 4.5 16.5 1.0 CA A:ALA111 4.5 18.2 1.0 O A:HOH442 4.6 28.4 1.0 CB A:GLU110 4.6 17.7 1.0 OE1 A:GLU110 4.6 29.8 1.0 O A:HOH502 4.7 34.7 1.0 C A:ALA111 4.7 16.9 1.0 CA A:GLY112 4.8 18.4 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181


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 TCF521-181 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:24.8 occ:1.00 NZ A:LYS9 3.1 20.4 1.0 CE A:LYS9 3.6 19.4 1.0 CD A:LYS9 3.7 16.7 1.0 CZ A:PHE25 4.4 15.4 1.0 CE1 A:PHE25 4.6 15.5 1.0 CE A:MET1 4.7 20.4 1.0 CG A:LYS9 4.9 14.1 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