Chlorine in PDB 7njb: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-132

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-132, PDB code: 7njb 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)	41.74 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.433, 112.139, 62.499, 90, 90, 90
R / Rfree (%)	17.3 / 18.7

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-132 (pdb code 7njb). 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 TCF521-132, PDB code: 7njb:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-132


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 TCF521-132 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:17.4 occ:1.00 O A:GLU110 2.3 18.7 1.0 O A:HOH492 2.3 26.3 1.0 O A:HOH614 2.3 22.7 1.0 OE2 A:GLU35 2.3 18.0 1.0 OE1 A:GLU35 2.8 28.3 1.0 CD A:GLU35 2.9 23.9 1.0 C A:GLU110 3.5 16.6 1.0 N A:GLY112 4.0 17.4 1.0 O A:HOH634 4.1 34.8 1.0 CG A:GLU35 4.3 17.1 1.0 CA A:GLU110 4.4 15.1 1.0 N A:ALA111 4.5 13.9 1.0 CA A:ALA111 4.5 16.0 1.0 O A:HOH460 4.5 26.3 1.0 OE1 A:GLU110 4.5 31.6 1.0 O A:HOH627 4.6 33.0 1.0 CB A:GLU110 4.6 15.9 1.0 O A:HOH462 4.6 31.0 1.0 C A:ALA111 4.7 14.6 1.0 CA A:GLY112 4.8 15.7 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