Chlorine in PDB 7ny4: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-130

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-130, PDB code: 7ny4 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)	41.77 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.503, 112.231, 62.565, 90, 90, 90
R / Rfree (%)	17.4 / 18.7

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-130 (pdb code 7ny4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-130, PDB code: 7ny4:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-130


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 TCF521-130 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:18.6 occ:1.00 OE2 A:GLU35 2.3 15.3 1.0 O A:HOH516 2.3 25.5 1.0 O A:GLU110 2.3 19.7 1.0 O A:HOH564 2.4 24.6 1.0 OE1 A:GLU35 2.8 28.3 1.0 CD A:GLU35 2.9 25.0 1.0 C A:GLU110 3.5 17.8 1.0 N A:GLY112 4.0 18.3 1.0 CG A:GLU35 4.3 16.5 1.0 CA A:GLU110 4.4 14.8 1.0 N A:ALA111 4.4 14.0 1.0 CA A:ALA111 4.5 17.3 1.0 O A:HOH481 4.6 31.9 1.0 OE1 A:GLU110 4.6 29.5 1.0 C A:ALA111 4.7 14.5 1.0 CB A:GLU110 4.7 17.4 1.0 CA A:GLY112 4.8 17.9 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