Chlorine in PDB 7o3q: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-041

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-041, PDB code: 7o3q 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)	33.25 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.521, 112.285, 62.599, 90, 90, 90
R / Rfree (%)	18.2 / 21.5

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-041 (pdb code 7o3q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-041, PDB code: 7o3q:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-041


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 TCF521-041 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:16.4 occ:1.00 O A:HOH673 2.9 19.6 1.0 O A:HOH641 2.9 26.3 1.0 CA A:TYR84 3.8 8.4 1.0 O A:GLU83 3.9 9.6 1.0 CD A:LYS87 4.0 24.6 1.0 C A:GLU83 4.1 10.3 1.0 N A:TYR84 4.1 6.4 1.0 CB A:LYS87 4.1 13.0 1.0 CD1 A:TYR84 4.1 6.3 1.0 CB A:TYR84 4.3 5.8 1.0 O A:HOH439 4.4 15.0 1.0 CB A:GLU83 4.4 8.8 1.0 CG A:LYS87 4.5 16.2 1.0 CG A:TYR84 4.7 8.6 1.0 CA A:GLU83 4.9 9.5 1.0

Chlorine binding site 2 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-041


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 TCF521-041 within 5.0Å range:

Chlorine binding site 3 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-041


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-041 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:15.9 occ:1.00 O A:HOH472 2.3 24.2 1.0 O A:HOH601 2.4 15.1 1.0 O A:GLU110 2.4 13.6 1.0 OE2 A:GLU35 2.5 15.0 1.0 OE1 A:GLU35 2.7 28.1 1.0 CD A:GLU35 2.9 17.9 1.0 C A:GLU110 3.6 17.3 1.0 N A:GLY112 3.9 17.3 1.0 O A:HOH598 4.1 33.4 1.0 CG A:GLU35 4.4 13.9 1.0 CA A:GLU110 4.4 11.1 1.0 N A:ALA111 4.5 10.5 1.0 OE1 A:GLU110 4.5 26.2 1.0 CB A:GLU110 4.6 12.6 1.0 CA A:ALA111 4.6 11.7 1.0 O A:HOH536 4.6 22.1 1.0 CA A:GLY112 4.7 18.5 1.0 C A:ALA111 4.7 14.2 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