Chlorine in PDB 7o5a: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-158

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-158, PDB code: 7o5a 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)	41.41 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.819, 112.531, 62.653, 90, 90, 90
R / Rfree (%)	19.6 / 23.9

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-158 (pdb code 7o5a). 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 TCF521-158, PDB code: 7o5a:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-158


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 TCF521-158 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:21.7 occ:1.00 O A:HOH669 2.8 23.0 1.0 O A:HOH634 2.9 31.4 1.0 CA A:TYR84 3.9 9.5 1.0 CD A:LYS87 3.9 25.1 1.0 O A:GLU83 4.0 9.2 1.0 CD1 A:TYR84 4.1 4.6 1.0 N A:TYR84 4.1 7.0 1.0 C A:GLU83 4.1 10.5 1.0 CB A:LYS87 4.2 14.4 1.0 CB A:TYR84 4.3 9.7 1.0 CB A:GLU83 4.4 9.0 1.0 O A:HOH442 4.6 15.9 1.0 CG A:LYS87 4.6 21.7 1.0 CG A:TYR84 4.7 7.7 1.0 CA A:GLU83 4.9 8.6 1.0 O A:HOH677 5.0 38.2 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