Chlorine in PDB 7nvi: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-186

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-186, PDB code: 7nvi 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)	45.47 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.233, 112.401, 62.425, 90, 90, 90
R / Rfree (%)	18.2 / 19.5

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-186 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 TCF521-186 (pdb code 7nvi). 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 TCF521-186, PDB code: 7nvi:
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 TCF521-186


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 TCF521-186 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:22.0 occ:1.00 CL1 A:USW301 0.0 22.0 1.0 C02 A:USW301 1.8 19.9 1.0 C22 A:USW301 2.7 19.1 1.0 C03 A:USW301 2.7 20.9 1.0 CD2 A:LEU218 3.3 22.6 0.5 CD1 P:ILE46 3.7 26.2 1.0 O P:HOH216 3.8 38.2 1.0 CG A:LEU218 3.8 20.2 0.5 CG P:PRO47 3.8 27.8 1.0 CG1 A:ILE219 3.9 16.1 1.0 CD P:PRO47 4.0 22.7 1.0 C21 A:USW301 4.0 22.2 1.0 CD1 A:LEU222 4.0 18.3 1.0 C04 A:USW301 4.0 23.2 1.0 CG1 P:ILE46 4.4 20.9 1.0 CB A:LEU218 4.4 18.5 0.5 CB A:LEU218 4.5 18.5 0.5 CA P:ARG50 4.5 22.2 1.0 C05 A:USW301 4.5 20.6 1.0 CD1 A:LEU218 4.6 24.4 0.5 O P:ARG50 4.6 31.5 1.0 N A:ILE219 4.7 14.3 1.0 CD1 A:ILE219 4.7 15.7 1.0 O P:ARG49 4.8 22.0 1.0 C A:LEU218 4.8 15.3 0.5 C A:LEU218 4.8 15.4 0.5 CA A:ILE219 4.9 13.8 1.0 O A:LEU218 4.9 16.2 0.5 CG A:LEU218 4.9 22.1 0.5 CB A:ILE219 5.0 13.9 1.0 C P:ARG50 5.0 28.8 1.0

Chlorine binding site 2 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-186


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 TCF521-186 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:22.2 occ:1.00 OE2 A:GLU35 2.2 16.3 1.0 O A:GLU110 2.3 21.3 1.0 O A:HOH541 2.3 27.4 1.0 O A:HOH438 2.5 28.4 1.0 CD A:GLU35 2.9 25.1 1.0 OE1 A:GLU35 3.0 33.6 1.0 C A:GLU110 3.5 16.3 1.0 N A:GLY112 4.1 19.5 1.0 CA A:GLU110 4.4 15.3 1.0 CG A:GLU35 4.4 17.9 1.0 N A:ALA111 4.4 16.2 1.0 O A:HOH470 4.5 27.1 1.0 CA A:ALA111 4.5 16.8 1.0 CB A:GLU110 4.5 16.6 1.0 O A:HOH572 4.6 33.8 1.0 O A:HOH596 4.6 32.2 1.0 OE1 A:GLU110 4.6 33.0 1.0 C A:ALA111 4.7 15.8 1.0 CA A:GLY112 4.8 19.2 1.0

Chlorine binding site 3 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-186


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 TCF521-186 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:22.2 occ:1.00 NZ A:LYS9 3.1 18.3 1.0 CE A:LYS9 3.6 15.6 1.0 CD A:LYS9 3.6 14.7 1.0 CZ A:PHE25 4.4 13.4 1.0 CE1 A:PHE25 4.5 13.8 1.0 CE A:MET1 4.7 19.0 1.0 CG A:LYS9 4.9 12.4 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