Bromine in PDB 7nm9: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110, PDB code: 7nm9 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)	41.81 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.586, 112.381, 62.586, 90, 90, 90
R / Rfree (%)	25.4 / 27.7

The binding sites of Bromine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110 (pdb code 7nm9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110, PDB code: 7nm9:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110


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 Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:35.4 occ:0.22 BR1 A:S9E301 0.0 35.4 0.2 C02 A:S9E301 1.8 31.2 0.3 C02 A:S9E301 2.0 32.1 0.2 BR1 A:S9E301 2.2 32.2 0.3 N03 A:S9E301 2.3 35.6 0.3 N06 A:S9E301 2.6 31.9 0.3 C05 A:S9E301 2.9 32.8 0.4 N03 A:S9E301 2.9 34.6 0.2 N06 A:S9E301 3.0 31.9 0.2 C04 A:S9E301 3.2 32.4 0.3 C05 A:S9E301 3.3 31.1 0.3 C07 A:S9E301 3.4 30.2 0.3 C07 A:S9E301 3.4 30.2 0.2 C04 A:S9E301 3.8 33.5 0.4 CD1 A:ILE168 3.8 24.3 1.0 N06 A:S9E301 3.9 31.3 0.4 N08 A:S9E301 4.0 29.3 0.2 CB A:PRO167 4.0 21.9 1.0 C12 A:S9E301 4.0 30.0 0.2 N08 A:S9E301 4.0 29.4 0.3 C04 A:S9E301 4.1 32.9 0.2 C05 A:S9E301 4.1 31.6 0.2 C12 A:S9E301 4.1 29.9 0.3 C07 A:S9E301 4.2 29.4 0.4 CG1 A:ILE168 4.4 30.8 1.0 N08 A:S9E301 4.5 30.3 0.4 CG A:PRO167 4.5 17.9 1.0 C12 A:S9E301 4.8 30.3 0.4 C09 A:S9E301 4.9 25.1 0.2 OD1 A:ASN42 4.9 25.8 1.0 C11 A:S9E301 5.0 28.2 0.2 N03 A:S9E301 5.0 34.2 0.4

Bromine binding site 2 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110


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 Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:41.1 occ:0.43 BR1 A:S9E301 0.0 41.1 0.4 C02 A:S9E301 2.0 33.2 0.4 C05 A:S9E301 2.9 31.6 0.2 N03 A:S9E301 3.0 34.2 0.4 N06 A:S9E301 3.0 31.3 0.4 O P:HOH102 3.2 38.6 1.0 C07 A:S9E301 3.4 29.4 0.4 CD1 P:ILE46 3.6 31.0 1.0 C05 A:S9E301 3.8 31.1 0.3 C04 A:S9E301 3.8 32.9 0.2 N06 A:S9E301 3.9 31.9 0.2 C12 A:S9E301 3.9 30.3 0.4 N08 A:S9E301 3.9 30.3 0.4 C05 A:S9E301 4.1 32.8 0.4 C04 A:S9E301 4.1 33.5 0.4 C07 A:S9E301 4.1 30.2 0.2 CG1 A:ILE219 4.2 28.0 1.0 N06 A:S9E301 4.3 31.9 0.3 C07 A:S9E301 4.4 30.2 0.3 N08 A:S9E301 4.5 29.3 0.2 C12 A:S9E301 4.5 30.0 0.2 CD2 A:LEU218 4.5 37.7 1.0 C04 A:S9E301 4.6 32.4 0.3 CD1 A:ILE219 4.6 23.5 1.0 C12 A:S9E301 4.6 29.9 0.3 CG A:LEU218 4.8 36.1 1.0 C09 A:S9E301 4.8 25.0 0.4 C11 A:S9E301 4.9 29.1 0.4 N08 A:S9E301 4.9 29.4 0.3 CG2 P:ILE46 4.9 22.8 1.0 CD P:PRO47 5.0 26.6 1.0 N03 A:S9E301 5.0 34.6 0.2 CG1 P:ILE46 5.0 30.3 1.0

Bromine binding site 3 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110


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 Rela/P65 Binding Site PS45 and Covalently Bound TCF521-110 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:32.2 occ:0.35 BR1 A:S9E301 0.0 32.2 0.3 C02 A:S9E301 2.0 31.2 0.3 BR1 A:S9E301 2.2 35.4 0.2 C02 A:S9E301 2.7 32.1 0.2 N03 A:S9E301 3.0 35.6 0.3 N06 A:S9E301 3.0 31.9 0.3 OD1 A:ASN42 3.1 25.8 1.0 C12 A:S9E301 3.1 30.0 0.2 C05 A:S9E301 3.1 32.8 0.4 N06 A:S9E301 3.2 31.9 0.2 C12 A:S9E301 3.3 29.9 0.3 C07 A:S9E301 3.4 30.2 0.3 C07 A:S9E301 3.4 30.2 0.2 ND2 A:ASN42 3.5 21.0 1.0 CG A:ASN42 3.6 30.0 1.0 N03 A:S9E301 3.7 34.6 0.2 N06 A:S9E301 3.8 31.3 0.4 C12 A:S9E301 3.8 30.3 0.4 C07 A:S9E301 3.9 29.4 0.4 O A:HOH535 4.1 19.9 1.0 C05 A:S9E301 4.1 31.1 0.3 C04 A:S9E301 4.1 32.4 0.3 C11 A:S9E301 4.1 28.2 0.2 C04 A:S9E301 4.1 33.5 0.4 C05 A:S9E301 4.2 31.6 0.2 C11 A:S9E301 4.3 28.1 0.3 CD1 A:ILE168 4.3 24.3 1.0 N08 A:S9E301 4.4 29.3 0.2 N08 A:S9E301 4.4 29.4 0.3 C04 A:S9E301 4.5 32.9 0.2 C11 A:S9E301 4.6 29.1 0.4 N08 A:S9E301 4.7 30.3 0.4 CB A:ASN42 4.9 17.1 1.0 C02 A:S9E301 5.0 33.2 0.4 C10 A:S9E301 5.0 26.9 0.2

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