Chlorine in PDB 7nk3: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128, PDB code: 7nk3 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)	41.86 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.712, 112.424, 62.726, 90, 90, 90
R / Rfree (%)	17.3 / 19.3

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128 (pdb code 7nk3). 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 TCF521-128, PDB code: 7nk3:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128


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 TCF521-128 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:18.2 occ:1.00 O A:HOH528 2.2 27.7 1.0 O A:GLU110 2.3 18.0 1.0 OE2 A:GLU35 2.3 17.4 1.0 O A:HOH604 2.4 25.4 1.0 OE1 A:GLU35 2.8 29.9 1.0 CD A:GLU35 2.9 23.4 1.0 C A:GLU110 3.6 15.8 1.0 N A:GLY112 4.0 17.9 1.0 O A:HOH615 4.1 37.2 1.0 CG A:GLU35 4.4 16.1 1.0 CA A:GLU110 4.4 13.8 1.0 N A:ALA111 4.5 13.7 1.0 CA A:ALA111 4.5 14.3 1.0 O A:HOH608 4.5 31.4 1.0 CB A:GLU110 4.6 14.6 1.0 O A:HOH454 4.6 26.4 1.0 OE1 A:GLU110 4.6 27.9 1.0 C A:ALA111 4.7 14.8 1.0 CA A:GLY112 4.8 16.8 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