Chlorine in PDB 7nle: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-118

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-118, PDB code: 7nle 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)	41.80 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.422, 112.403, 62.526, 90, 90, 90
R / Rfree (%)	19.6 / 22.7

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-118 (pdb code 7nle). 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 TCF521-118, PDB code: 7nle:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-118


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 TCF521-118 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:27.9 occ:1.00 O A:HOH571 2.3 29.1 1.0 O A:HOH469 2.3 32.9 1.0 OE2 A:GLU35 2.4 21.2 1.0 O A:GLU110 2.4 25.2 1.0 OE1 A:GLU35 2.9 40.0 1.0 CD A:GLU35 3.0 32.2 1.0 C A:GLU110 3.6 24.5 1.0 N A:GLY112 4.0 30.5 1.0 CA A:GLU110 4.4 21.2 1.0 CG A:GLU35 4.4 23.8 1.0 OE1 A:GLU110 4.5 42.7 1.0 N A:ALA111 4.5 23.4 1.0 CB A:GLU110 4.6 23.6 1.0 O A:HOH482 4.6 36.6 1.0 CA A:ALA111 4.6 21.8 1.0 CA A:GLY112 4.7 31.1 1.0 C A:ALA111 4.7 24.1 1.0 O A:HOH488 5.0 32.1 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