Chlorine in PDB 7nws: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-185

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-185, PDB code: 7nws 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)	56.15 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.338, 112.292, 62.576, 90, 90, 90
R / Rfree (%)	18.6 / 20.2

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-185 (pdb code 7nws). 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 TCF521-185, PDB code: 7nws:
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 TCF521-185


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 TCF521-185 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:18.6 occ:1.00 O A:HOH570 2.3 25.0 1.0 O A:GLU110 2.3 19.2 1.0 OE2 A:GLU35 2.3 17.4 1.0 O A:HOH449 2.5 25.8 1.0 CD A:GLU35 3.0 20.6 1.0 OE1 A:GLU35 3.0 31.1 1.0 C A:GLU110 3.5 15.5 1.0 N A:GLY112 4.0 18.7 1.0 CA A:GLU110 4.4 14.6 1.0 CG A:GLU35 4.4 16.2 1.0 N A:ALA111 4.4 14.9 1.0 CA A:ALA111 4.5 15.6 1.0 O A:HOH448 4.5 26.8 1.0 CB A:GLU110 4.6 15.0 1.0 OE2 A:GLU110 4.6 29.4 1.0 O A:HOH472 4.6 32.4 1.0 C A:ALA111 4.7 15.0 1.0 CA A:GLY112 4.8 17.6 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-185


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 TCF521-185 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:17.6 occ:0.50 O A:HOH567 2.2 30.9 1.0 OE1 A:GLU2 2.5 16.5 1.0 O A:HOH425 2.5 16.4 1.0 CD A:GLU2 3.5 15.3 1.0 OE2 A:GLU2 3.8 16.8 1.0 O A:HOH557 4.3 15.9 1.0 O A:HOH574 4.4 17.1 1.0 CG A:GLU2 4.7 14.3 1.0 CA A:GLU2 4.9 12.1 1.0 N A:ARG3 5.0 11.4 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