Bromine in PDB 7nsv: 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046

The structure of 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046, PDB code: 7nsv was solved by M.Wolter, L.V.Dijck, P.J.Cossar, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.35 / 1.33
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.288, 112.163, 62.634, 90, 90, 90
R / Rfree (%)	20.2 / 21.3

The binding sites of Bromine atom in the 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046 (pdb code 7nsv). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046, PDB code: 7nsv:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:59.6 occ:0.74 BR1 A:UQN301 0.0 59.6 0.7 BR1 A:UQN301 0.2 59.6 0.3 C06 A:UQN301 1.9 44.9 0.3 C06 A:UQN301 1.9 45.0 0.7 C08 A:UQN301 2.8 48.4 0.3 C03 A:UQN301 2.9 40.8 0.3 C08 A:UQN301 2.9 48.5 0.7 C03 A:UQN301 2.9 40.7 0.7 C02 A:UQN301 3.1 34.0 0.7 C02 A:UQN301 3.2 35.0 0.3 O A:HOH497 3.2 32.8 1.0 OG A:SER45 3.4 18.3 1.0 O A:HOH463 3.4 25.6 1.0 CE2 A:PHE119 3.7 17.3 1.0 CZ A:PHE119 3.8 15.4 1.0 C09 A:UQN301 4.1 49.4 0.3 O A:HOH530 4.1 19.0 1.0 CB A:SER45 4.1 16.1 1.0 C04 A:UQN301 4.2 38.0 0.3 C09 A:UQN301 4.2 49.4 0.7 C04 A:UQN301 4.2 37.8 0.7 OD1 A:ASN42 4.4 25.9 1.0 NZ A:LYS122 4.5 28.7 1.0 C05 A:UQN301 4.6 44.1 0.3 C05 A:UQN301 4.7 44.1 0.7 CD2 A:PHE119 4.7 16.5 1.0 CE1 A:PHE119 4.9 14.1 1.0

Bromine binding site 2 out of 4 in the 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:59.6 occ:0.26 BR1 A:UQN301 0.0 59.6 0.3 BR1 A:UQN301 0.2 59.6 0.7 C06 A:UQN301 1.9 44.9 0.3 C06 A:UQN301 2.0 45.0 0.7 C08 A:UQN301 2.9 48.4 0.3 C03 A:UQN301 2.9 40.8 0.3 C03 A:UQN301 2.9 40.7 0.7 C08 A:UQN301 3.0 48.5 0.7 O A:HOH497 3.1 32.8 1.0 C02 A:UQN301 3.1 34.0 0.7 C02 A:UQN301 3.1 35.0 0.3 OG A:SER45 3.3 18.3 1.0 O A:HOH463 3.4 25.6 1.0 CE2 A:PHE119 3.8 17.3 1.0 CZ A:PHE119 3.9 15.4 1.0 O A:HOH530 4.0 19.0 1.0 CB A:SER45 4.1 16.1 1.0 C09 A:UQN301 4.2 49.4 0.3 C04 A:UQN301 4.2 38.0 0.3 C04 A:UQN301 4.2 37.8 0.7 C09 A:UQN301 4.3 49.4 0.7 NZ A:LYS122 4.5 28.7 1.0 OD1 A:ASN42 4.5 25.9 1.0 C05 A:UQN301 4.7 44.1 0.3 C05 A:UQN301 4.8 44.1 0.7 CD2 A:PHE119 4.8 16.5 1.0 CE1 A:PHE119 5.0 14.1 1.0

Bromine binding site 3 out of 4 in the 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:74.7 occ:0.74 BR2 A:UQN301 0.0 74.7 0.7 C17 A:UQN301 0.4 56.2 0.3 C18 A:UQN301 1.1 55.9 0.3 C16 A:UQN301 1.3 53.7 0.3 C13 A:UQN301 2.0 61.7 0.7 C12 A:UQN301 2.0 60.5 0.3 C15 A:UQN301 2.1 57.3 0.3 C13 A:UQN301 2.4 61.6 0.3 C15 A:UQN301 2.9 54.6 0.7 C12 A:UQN301 2.9 61.4 0.7 C11 A:UQN301 3.2 58.0 0.7 N19 A:UQN301 3.3 59.7 0.7 C11 A:UQN301 3.4 57.9 0.3 O A:ASP215 3.4 20.0 1.0 CD1 A:ILE219 3.7 21.1 1.0 CG1 A:ILE219 3.8 22.3 1.0 N19 A:UQN301 4.0 59.8 0.3 CA A:ASP215 4.0 21.3 1.0 C A:ASP215 4.1 17.5 1.0 CB A:ASP215 4.2 24.5 1.0 N10 A:UQN301 4.2 55.7 0.7 C16 A:UQN301 4.2 53.0 0.7 C18 A:UQN301 4.2 71.3 0.7 C20 A:UQN301 4.2 58.8 0.7 BR2 A:UQN301 4.3 74.7 0.3 CD2 A:LEU218 4.4 35.8 1.0 OD1 A:ASP215 4.4 27.9 1.0 N10 A:UQN301 4.5 55.4 0.3 CG A:ASP215 4.6 31.9 1.0 CB A:LEU218 4.6 21.6 1.0 CB A:PRO167 4.7 16.8 1.0 C21 A:UQN301 4.7 55.1 0.7 CG A:LEU218 4.7 33.1 1.0 C17 A:UQN301 4.7 60.1 0.7 CD1 A:LEU218 4.9 32.3 1.0 C09 A:UQN301 5.0 49.4 0.7

Bromine binding site 4 out of 4 in the 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of 14-3-3 Sigma with P65 (Rela) Binding Site PS45 and Covalently Bound PC2046 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:74.7 occ:0.26 BR2 A:UQN301 0.0 74.7 0.3 C18 A:UQN301 0.3 71.3 0.7 C17 A:UQN301 1.1 60.1 0.7 C12 A:UQN301 1.6 61.4 0.7 C13 A:UQN301 1.9 61.6 0.3 C16 A:UQN301 2.2 53.0 0.7 C13 A:UQN301 2.5 61.7 0.7 C15 A:UQN301 2.7 54.6 0.7 C11 A:UQN301 2.8 58.0 0.7 C15 A:UQN301 2.9 57.3 0.3 C12 A:UQN301 2.9 60.5 0.3 C11 A:UQN301 3.3 57.9 0.3 C09 A:UQN301 3.4 49.4 0.7 N10 A:UQN301 3.4 55.7 0.7 C09 A:UQN301 3.5 49.4 0.3 N10 A:UQN301 3.6 55.4 0.3 C08 A:UQN301 3.6 48.5 0.7 C08 A:UQN301 3.7 48.4 0.3 N19 A:UQN301 3.9 59.7 0.7 C05 A:UQN301 4.1 44.1 0.3 CD1 P:ILE46 4.1 38.0 1.0 C05 A:UQN301 4.1 44.1 0.7 CG1 P:ILE46 4.1 40.8 1.0 C16 A:UQN301 4.2 53.7 0.3 C18 A:UQN301 4.2 55.9 0.3 C06 A:UQN301 4.3 45.0 0.7 BR2 A:UQN301 4.3 74.7 0.7 C06 A:UQN301 4.3 44.9 0.3 N19 A:UQN301 4.4 59.8 0.3 C21 A:UQN301 4.6 52.7 0.3 N P:ARG49 4.6 56.5 1.0 C21 A:UQN301 4.6 55.1 0.7 C04 A:UQN301 4.7 38.0 0.3 C04 A:UQN301 4.7 37.8 0.7 C17 A:UQN301 4.7 56.2 0.3 C03 A:UQN301 4.8 40.8 0.3 N P:GLY48 4.8 32.1 1.0 CA P:GLY48 4.8 42.2 1.0 C03 A:UQN301 4.8 40.7 0.7 C20 A:UQN301 4.9 58.8 0.7

P.J.Cossar, M.Wolter, L.Van Dijck, D.Valenti, L.M.Levy, C.Ottmann, L.Brunsveld. Reversible Covalent Imine-Tethering For Selective Stabilization of 14-3-3 Hub Protein Interactions. J.Am.Chem.Soc. 2021.
ISSN: ESSN 1520-5126
PubMed: 34047554
DOI: 10.1021/JACS.1C03035