Chlorine in PDB 7biy: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-175

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-175, PDB code: 7biy 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)	45.54 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.499, 112.264, 62.522, 90, 90, 90
R / Rfree (%)	18.8 / 22.7

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-175 (pdb code 7biy). 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 TCF521-175, PDB code: 7biy:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-175


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 TCF521-175 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:22.4 occ:1.00 O A:HOH652 2.9 29.4 1.0 O A:HOH679 2.9 27.6 1.0 CD A:LYS87 3.8 21.0 1.0 CA A:TYR84 3.9 11.3 1.0 O A:GLU83 3.9 8.0 1.0 C A:GLU83 4.1 8.6 1.0 N A:TYR84 4.1 6.7 1.0 CB A:LYS87 4.1 15.7 1.0 CD1 A:TYR84 4.1 8.4 1.0 CB A:TYR84 4.3 9.3 1.0 CB A:GLU83 4.5 8.4 1.0 O A:HOH441 4.5 16.5 1.0 CG A:LYS87 4.6 18.0 1.0 CG A:TYR84 4.7 6.4 1.0 CE A:LYS87 4.9 36.1 1.0 CA A:GLU83 5.0 7.5 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