Chlorine in PDB 7nr7: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-111

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-111, PDB code: 7nr7 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)	41.93 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	83.015, 112.864, 62.646, 90, 90, 90
R / Rfree (%)	19.5 / 22.2

The binding sites of Chlorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-111 (pdb code 7nr7). 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 TCF521-111, PDB code: 7nr7:
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 TCF521-111


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 TCF521-111 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:87.2 occ:0.42 CL1 A:UON301 0.0 87.2 0.4 C09 A:UOT302 0.8 87.2 0.6 C10 A:UOT302 1.1 83.4 0.6 O11 A:UOT302 1.7 79.7 0.6 C17 A:UON301 1.8 89.1 0.4 C08 A:UOT302 2.2 89.2 0.6 C13 A:UOT302 2.5 78.9 0.6 C12 A:UOT302 2.7 74.8 0.6 N16 A:UON301 2.7 84.7 0.4 N07 A:UON301 2.8 86.8 0.4 C15 A:UOT302 3.1 84.2 0.6 C14 A:UOT302 3.2 78.7 0.6 N07 A:UOT302 3.3 87.1 0.6 C06 A:UON301 3.3 83.7 0.4 C06 A:UOT302 3.7 83.7 0.6 C05 A:UON301 3.7 82.3 0.4 CD1 P:ILE46 3.8 46.2 1.0 C15 A:UON301 3.9 82.4 0.4 C08 A:UON301 3.9 85.9 0.4 C05 A:UOT302 4.0 82.3 0.6 CG1 A:ILE219 4.1 26.9 1.0 C19 A:UON301 4.1 76.8 0.4 CD1 A:ILE219 4.2 33.5 1.0 N16 A:UOT302 4.3 83.4 0.6 CD2 A:LEU218 4.3 45.2 1.0 C19 A:UOT302 4.4 76.9 0.6 C17 A:UOT302 4.4 83.1 0.6 CG2 P:ILE46 4.7 48.8 1.0 C04 A:UON301 4.7 77.9 0.4 O P:HOH110 4.8 62.9 1.0 O P:PRO47 4.9 67.9 1.0 C04 A:UOT302 4.9 78.2 0.6

Chlorine binding site 2 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-111


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 TCF521-111 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:67.4 occ:0.58 CL1 A:UOT302 0.0 67.4 0.6 C09 A:UON301 0.8 75.8 0.4 C10 A:UON301 1.4 81.2 0.4 C17 A:UOT302 1.8 83.1 0.6 C08 A:UON301 2.2 85.9 0.4 C11 A:UON301 2.7 71.8 0.4 N16 A:UOT302 2.8 83.4 0.6 N07 A:UOT302 2.8 87.1 0.6 C15 A:UON301 3.2 82.4 0.4 N07 A:UON301 3.2 86.8 0.4 C06 A:UOT302 3.3 83.7 0.6 C14 A:UON301 3.4 77.6 0.4 C06 A:UON301 3.6 83.7 0.4 O A:HOH526 3.7 48.6 1.0 O A:HOH412 3.7 39.2 1.0 CB A:PRO167 3.7 24.1 1.0 C19 A:UOT302 3.8 76.9 0.6 O12 A:UON301 3.8 58.0 0.4 C19 A:UON301 3.9 76.8 0.4 O A:HOH547 3.9 28.7 1.0 C08 A:UOT302 3.9 89.2 0.6 C15 A:UOT302 3.9 84.2 0.6 C13 A:UON301 4.0 58.8 0.4 C05 A:UOT302 4.1 82.3 0.6 O A:HOH599 4.3 40.2 1.0 C05 A:UON301 4.3 82.3 0.4 N16 A:UON301 4.4 84.7 0.4 CG1 A:ILE168 4.4 31.5 1.0 C17 A:UON301 4.4 89.1 0.4 CG A:PRO167 4.5 25.8 1.0 N A:ILE168 4.6 20.5 1.0 C A:PRO167 4.7 20.7 1.0 C20 A:UON301 4.8 71.4 0.4 C20 A:UOT302 4.8 71.2 0.6 CA A:PRO167 4.8 17.9 1.0

Chlorine binding site 3 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-111


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 TCF521-111 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:21.6 occ:1.00 O A:HOH544 2.3 32.1 1.0 OE2 A:GLU188 2.5 24.9 1.0 CD A:GLU188 3.5 23.0 1.0 CG A:GLU188 3.8 19.3 1.0 OE1 A:GLU188 4.6 24.1 1.0 O A:HOH615 4.6 31.1 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