Chlorine in PDB 7nla: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-119

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-119, PDB code: 7nla 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)	41.91 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.722, 112.88, 62.58, 90, 90, 90
R / Rfree (%)	18.1 / 20.2

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-119 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 TCF521-119 (pdb code 7nla). 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 TCF521-119, PDB code: 7nla:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-119


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 TCF521-119 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:17.1 occ:1.00 O A:HOH608 2.3 21.9 1.0 O A:GLU110 2.4 18.2 1.0 O A:HOH497 2.4 26.2 1.0 OE2 A:GLU35 2.4 17.7 1.0 OE1 A:GLU35 2.8 25.1 1.0 CD A:GLU35 2.9 23.8 1.0 C A:GLU110 3.6 17.6 1.0 N A:GLY112 4.1 17.3 1.0 O A:HOH624 4.2 33.1 1.0 CA A:GLU110 4.4 14.7 1.0 CG A:GLU35 4.4 17.0 1.0 N A:ALA111 4.5 16.4 1.0 O A:HOH435 4.5 27.6 1.0 CB A:GLU110 4.5 17.3 1.0 CA A:ALA111 4.6 17.5 1.0 O A:HOH421 4.6 30.4 1.0 OE1 A:GLU110 4.6 29.4 1.0 C A:ALA111 4.7 15.6 1.0 O A:HOH460 4.8 24.5 1.0 CA A:GLY112 4.8 18.2 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