Chlorine in PDB 7o5p: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-166

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-166, PDB code: 7o5p 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)	34.53 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.792, 112.315, 62.611, 90, 90, 90
R / Rfree (%)	18.5 / 21.5

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-166 (pdb code 7o5p). 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 TCF521-166, PDB code: 7o5p:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-166


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 TCF521-166 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:21.4 occ:1.00 O A:HOH648 2.8 26.4 1.0 O A:HOH670 2.9 25.2 1.0 CD A:LYS87 3.8 25.4 1.0 CA A:TYR84 3.9 10.2 1.0 O A:GLU83 4.0 8.5 1.0 C A:GLU83 4.1 8.8 1.0 N A:TYR84 4.1 6.5 1.0 CD1 A:TYR84 4.1 7.8 1.0 CB A:LYS87 4.2 14.4 1.0 CB A:TYR84 4.3 10.1 1.0 CB A:GLU83 4.4 9.5 1.0 O A:HOH447 4.5 16.1 1.0 CG A:LYS87 4.6 19.6 1.0 CG A:TYR84 4.7 6.2 1.0 CE A:LYS87 4.8 34.8 1.0 CA A:GLU83 4.9 6.9 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