Chlorine in PDB 7nyf: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-131

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-131, PDB code: 7nyf 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)	41.72 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.428, 112.096, 62.491, 90, 90, 90
R / Rfree (%)	17.9 / 19.4

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-131 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-131 (pdb code 7nyf). 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 TCF521-131, PDB code: 7nyf:

Chlorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-131


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 TCF521-131 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:20.4 occ:1.00 O A:HOH457 2.3 27.9 1.0 OE2 A:GLU35 2.3 15.9 1.0 O A:GLU110 2.4 22.1 1.0 O A:HOH576 2.4 24.8 1.0 CD A:GLU35 3.0 27.6 1.0 OE1 A:GLU35 3.0 35.6 1.0 C A:GLU110 3.6 19.5 1.0 N A:GLY112 3.9 23.6 1.0 CG A:GLU35 4.4 18.1 1.0 CA A:GLU110 4.4 16.2 1.0 N A:ALA111 4.5 16.1 1.0 O A:HOH458 4.5 30.9 1.0 O A:HOH607 4.5 35.9 1.0 OE2 A:GLU110 4.5 41.5 1.0 CA A:ALA111 4.5 17.9 1.0 O A:HOH492 4.6 35.1 1.0 C A:ALA111 4.6 16.0 1.0 CA A:GLY112 4.7 19.8 1.0 CB A:GLU110 4.7 18.2 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