Chlorine in PDB 7nzv: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-120

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-120, PDB code: 7nzv 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)	41.87 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.5, 112.622, 62.6, 90, 90, 90
R / Rfree (%)	22.8 / 26.3

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-120 (pdb code 7nzv). 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 TCF521-120, PDB code: 7nzv:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-120


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 TCF521-120 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:23.6 occ:1.00 O A:HOH455 2.3 31.7 1.0 O A:HOH582 2.3 27.1 1.0 OE2 A:GLU35 2.4 20.6 1.0 O A:GLU110 2.4 25.1 1.0 OE1 A:GLU35 2.8 31.5 1.0 CD A:GLU35 2.9 28.8 1.0 C A:GLU110 3.6 23.4 1.0 N A:GLY112 4.0 25.6 1.0 O A:HOH579 4.3 33.9 1.0 CG A:GLU35 4.4 23.0 1.0 CA A:GLU110 4.4 20.9 1.0 N A:ALA111 4.5 21.6 1.0 OE1 A:GLU110 4.6 40.6 1.0 CA A:ALA111 4.6 19.7 1.0 O A:HOH502 4.6 34.8 1.0 CB A:GLU110 4.6 21.5 1.0 O A:HOH465 4.6 30.1 1.0 C A:ALA111 4.7 21.6 1.0 CA A:GLY112 4.7 26.7 1.0 O A:HOH457 5.0 27.7 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