Chlorine in PDB 7o6i: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085, PDB code: 7o6i 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)	45.66 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.662, 112.582, 62.687, 90, 90, 90
R / Rfree (%)	18.5 / 21.6

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085 also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085 (pdb code 7o6i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085, PDB code: 7o6i:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085


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 TCF521-085 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:28.4 occ:1.00 O A:HOH668 2.9 27.7 1.0 O A:HOH642 2.9 25.5 1.0 CA A:TYR84 3.9 12.8 1.0 CD A:LYS87 3.9 32.6 1.0 O A:GLU83 4.0 10.0 1.0 N A:TYR84 4.1 8.3 1.0 C A:GLU83 4.1 11.3 1.0 CD1 A:TYR84 4.1 9.0 1.0 CB A:LYS87 4.2 19.2 1.0 CB A:TYR84 4.3 7.4 1.0 CB A:GLU83 4.4 8.3 1.0 O A:HOH437 4.5 19.0 1.0 CG A:TYR84 4.7 9.3 1.0 CG A:LYS87 4.7 20.8 1.0 CA A:GLU83 4.9 7.2 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:15.5 occ:1.00 O A:HOH468 2.4 21.7 1.0 O A:HOH612 2.4 20.6 1.0 O A:GLU110 2.6 14.4 1.0 OE2 A:GLU35 2.7 19.6 1.0 OE1 A:GLU35 2.9 24.3 1.0 CD A:GLU35 3.1 23.1 1.0 C A:GLU110 3.7 13.4 1.0 O A:HOH610 4.1 29.3 1.0 N A:GLY112 4.1 14.2 1.0 CA A:GLU110 4.5 9.9 1.0 CG A:GLU35 4.6 13.3 1.0 OE1 A:GLU110 4.6 21.6 1.0 N A:ALA111 4.6 9.4 1.0 CA A:ALA111 4.7 10.8 1.0 CB A:GLU110 4.7 14.4 1.0 O A:HOH431 4.7 22.1 1.0 CA A:GLY112 4.7 17.9 1.0 C A:ALA111 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