Chlorine in PDB 7biq: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180, PDB code: 7biq 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)	45.52 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.426, 112.44, 62.457, 90, 90, 90
R / Rfree (%)	16.7 / 17.9

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180 also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180 (pdb code 7biq). 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 TCF521-180, PDB code: 7biq:
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 TCF521-180


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 TCF521-180 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:17.3 occ:0.74 NZ A:LYS9 3.1 15.6 1.0 CD A:LYS9 3.7 12.9 1.0 CE A:LYS9 3.7 13.6 1.0 CZ A:PHE25 4.3 12.2 1.0 CE1 A:PHE25 4.5 12.1 1.0 CE A:MET1 4.7 17.9 1.0 CG A:LYS9 4.9 11.2 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180


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 TCF521-180 within 5.0Å range: probe atom residue distance (Å) B Occ P:Cl101 b:18.9 occ:0.71 O P:HOH210 2.9 20.9 1.0 N P:ARG50 3.2 14.1 1.0 O P:HOH213 3.3 25.1 1.0 NH1 P:ARG50 3.3 19.8 1.0 CG P:ARG50 3.6 16.4 1.0 CB P:ARG50 3.6 17.4 1.0 CD P:ARG50 3.7 18.0 1.0 CD P:ARG49 3.8 14.9 1.0 CB P:ARG49 3.8 13.5 1.0 CA P:ARG50 4.0 16.1 1.0 CA P:ARG49 4.0 12.6 1.0 C P:ARG49 4.1 14.0 1.0 C01 A:TVB301 4.2 16.4 1.0 CZ P:ARG50 4.4 18.6 1.0 CG P:ARG49 4.4 13.8 1.0 NE P:ARG50 4.5 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