Chlorine in PDB 7o6k: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-080

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-080, PDB code: 7o6k 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)	34.48 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.598, 112.501, 62.651, 90, 90, 90
R / Rfree (%)	17 / 18.9

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-080 also contains other interesting chemical elements:

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 TCF521-080 (pdb code 7o6k). 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 TCF521-080, PDB code: 7o6k:
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 TCF521-080


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 TCF521-080 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:110.2 occ:1.00 CL1 A:V4N301 0.0 110.2 1.0 C14 A:V4N301 1.8 63.4 1.0 C16 A:V4N301 2.7 68.1 1.0 C13 A:V4N301 2.8 56.9 1.0 N P:ARG50 2.8 33.4 1.0 N P:ARG49 3.0 27.1 1.0 CB P:ARG50 3.3 31.3 1.0 C P:ARG49 3.4 35.5 1.0 CA P:ARG50 3.6 35.7 1.0 CA P:ARG49 3.6 27.9 1.0 N P:GLY48 3.9 21.4 1.0 C P:GLY48 4.0 35.7 1.0 C17 A:V4N301 4.0 55.6 1.0 O P:ARG50 4.1 32.0 1.0 C12 A:V4N301 4.1 63.8 1.0 CB P:ARG49 4.1 33.8 1.0 C P:ARG50 4.3 35.7 1.0 CA P:GLY48 4.4 31.8 1.0 O P:ARG49 4.4 21.5 1.0 CB P:PRO47 4.4 26.3 1.0 C P:PRO47 4.4 31.3 1.0 C18 A:V4N301 4.6 57.0 1.0 CG P:PRO47 4.7 30.5 1.0 O P:GLY48 5.0 25.2 1.0 O P:PRO47 5.0 33.3 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-080


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 TCF521-080 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:14.6 occ:1.00 O A:GLU110 2.3 15.2 1.0 O A:HOH608 2.3 20.3 1.0 O A:HOH555 2.3 21.1 1.0 OE2 A:GLU35 2.4 16.2 1.0 OE1 A:GLU35 2.7 21.5 1.0 CD A:GLU35 2.9 20.7 1.0 C A:GLU110 3.5 14.4 1.0 N A:GLY112 4.1 14.2 1.0 O A:HOH627 4.2 27.0 1.0 CA A:GLU110 4.4 12.6 1.0 CG A:GLU35 4.4 13.6 1.0 N A:ALA111 4.5 12.4 1.0 CB A:GLU110 4.5 13.4 1.0 O A:HOH458 4.6 22.4 1.0 CA A:ALA111 4.6 12.3 1.0 OE1 A:GLU110 4.6 22.6 1.0 O A:HOH438 4.7 27.2 1.0 C A:ALA111 4.7 12.9 1.0 CA A:GLY112 4.8 14.9 1.0 O A:HOH522 4.9 21.3 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