Chlorine in PDB 7nxw: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-182

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-182, PDB code: 7nxw 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)	56.19 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.205, 112.386, 62.462, 90, 90, 90
R / Rfree (%)	18.4 / 19.9

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-182 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 TCF521-182 (pdb code 7nxw). 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 TCF521-182, PDB code: 7nxw:
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 TCF521-182


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 TCF521-182 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:21.1 occ:1.00 CL1 A:UVZ301 0.0 21.1 1.0 C02 A:UVZ301 1.8 17.3 1.0 C22 A:UVZ301 2.7 17.2 1.0 C03 A:UVZ301 2.7 18.9 1.0 CG1 A:ILE219 3.7 15.6 1.0 CD1 P:ILE46 3.9 21.7 1.0 C21 A:UVZ301 4.0 18.0 1.0 C04 A:UVZ301 4.0 21.3 1.0 CG P:PRO47 4.1 22.1 1.0 O P:HOH215 4.1 37.7 1.0 CD1 A:LEU222 4.1 18.2 1.0 CB A:LEU218 4.1 18.4 1.0 CD P:PRO47 4.2 17.3 1.0 CD1 A:LEU218 4.4 29.1 1.0 CD1 A:ILE219 4.5 15.8 1.0 CA P:ARG50 4.5 21.6 1.0 C05 A:UVZ301 4.5 18.3 1.0 N A:ILE219 4.5 13.8 1.0 C A:LEU218 4.6 15.1 1.0 O P:ARG50 4.6 28.2 1.0 CA A:ILE219 4.7 13.6 1.0 CG1 P:ILE46 4.7 16.5 1.0 CB A:ILE219 4.8 14.2 1.0 O A:LEU218 4.8 15.7 1.0 CG A:LEU218 4.9 24.4 1.0 CG P:ARG50 5.0 21.1 1.0

Chlorine binding site 2 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-182


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 TCF521-182 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:19.5 occ:1.00 OE2 A:GLU35 2.2 17.4 1.0 O A:GLU110 2.3 19.2 1.0 O A:HOH551 2.3 27.9 1.0 O A:HOH442 2.5 27.5 1.0 CD A:GLU35 3.0 23.0 1.0 OE1 A:GLU35 3.0 32.8 1.0 C A:GLU110 3.5 15.1 1.0 N A:GLY112 4.1 18.1 1.0 CG A:GLU35 4.4 16.4 1.0 CA A:GLU110 4.4 14.3 1.0 N A:ALA111 4.5 15.4 1.0 CA A:ALA111 4.5 15.6 1.0 O A:HOH460 4.5 26.6 1.0 O A:HOH498 4.6 31.5 1.0 CB A:GLU110 4.6 15.7 1.0 OE1 A:GLU110 4.6 31.4 1.0 C A:ALA111 4.7 14.9 1.0 CA A:GLY112 4.8 17.3 1.0

Chlorine binding site 3 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-182


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 TCF521-182 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:21.7 occ:1.00 NZ A:LYS9 3.1 17.1 1.0 CD A:LYS9 3.6 14.8 1.0 CE A:LYS9 3.7 14.9 1.0 CZ A:PHE25 4.4 14.2 1.0 CE1 A:PHE25 4.5 13.1 1.0 CE A:MET1 4.7 18.6 1.0 CG A:LYS9 4.9 12.2 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