Chlorine in PDB 7bi3: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179, PDB code: 7bi3 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)	66.41 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.252, 112.542, 62.472, 90, 90, 90
R / Rfree (%)	17.5 / 19.2

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179 also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179 (pdb code 7bi3). 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 TCF521-179, PDB code: 7bi3:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179


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 TCF521-179 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:21.3 occ:0.90 NZ A:LYS9 3.1 16.7 1.0 CD A:LYS9 3.7 13.7 1.0 CE A:LYS9 3.7 14.8 1.0 CZ A:PHE25 4.3 12.9 1.0 CE1 A:PHE25 4.5 12.8 1.0 CE A:MET1 4.6 18.4 1.0 CG A:LYS9 4.9 11.3 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