Bromine in PDB 7bg3: 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2046

All present enzymatic activity of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2046:
5.2.1.8;

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2046, PDB code: 7bg3 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)	56.10 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.153, 112.207, 62.803, 90, 90, 90
R / Rfree (%)	17.7 / 19

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2046 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Bromine atom in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2046 (pdb code 7bg3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2046, PDB code: 7bg3:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the 14-3-3 Sigma with PIN1 Binding Site PS72 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 PIN1 Binding Site PS72 and Covalently Bound PC2046 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:29.0 occ:1.00 BR1 A:TKK301 0.0 29.0 1.0 C06 A:TKK301 1.9 22.8 1.0 C08 A:TKK301 2.9 28.9 1.0 C03 A:TKK301 2.9 24.7 1.0 C02 A:TKK301 3.2 23.6 1.0 OG A:SER45 3.4 18.6 1.0 CE2 A:PHE119 3.5 17.8 1.0 O A:HOH401 3.5 47.5 1.0 NE1 P:TRP73 3.6 28.3 0.7 CZ A:PHE119 3.6 15.5 1.0 O A:HOH451 3.7 25.1 1.0 OD1 A:ASN42 3.8 34.9 1.0 CZ3 P:TRP73 3.9 28.7 0.3 O A:HOH586 3.9 19.9 1.0 CD1 P:TRP73 3.9 22.1 0.7 CB A:SER45 4.0 15.5 1.0 CH2 P:TRP73 4.1 29.5 0.3 C09 A:TKK301 4.2 29.7 1.0 C04 A:TKK301 4.2 24.6 1.0 CE3 P:TRP73 4.3 26.7 0.3 CD2 A:PHE119 4.5 17.3 1.0 NZ A:LYS122 4.5 23.0 1.0 CE2 P:TRP73 4.5 26.4 0.7 CD1 A:ILE168 4.6 23.1 1.0 CZ2 P:TRP73 4.7 30.1 0.3 CE1 A:PHE119 4.7 15.2 1.0 C05 A:TKK301 4.7 31.4 1.0 CD2 P:TRP73 4.8 28.3 0.3 O A:HOH449 4.8 24.8 1.0 CE2 P:TRP73 4.9 26.1 0.3 CG P:TRP73 5.0 24.9 0.7

Bromine binding site 2 out of 2 in the 14-3-3 Sigma with PIN1 Binding Site PS72 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 PIN1 Binding Site PS72 and Covalently Bound PC2046 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:46.7 occ:1.00 BR2 A:TKK301 0.0 46.7 1.0 C13 A:TKK301 1.9 31.4 1.0 C15 A:TKK301 2.9 27.6 1.0 C12 A:TKK301 2.9 32.7 1.0 C11 A:TKK301 3.2 28.1 1.0 N19 A:TKK301 3.3 28.3 1.0 O A:HOH615 3.4 46.5 1.0 CG A:ASN42 3.4 31.3 1.0 O A:HOH659 3.4 31.5 1.0 OD1 A:ASN42 3.6 34.9 1.0 ND2 A:ASN42 3.7 35.4 1.0 CB A:ASN42 3.8 16.8 1.0 OD A:CSO38 3.9 23.4 0.6 C16 A:TKK301 4.2 27.9 1.0 C18 A:TKK301 4.2 36.6 1.0 N10 A:TKK301 4.2 29.9 1.0 C20 A:TKK301 4.3 30.5 1.0 O A:HOH645 4.6 42.1 1.0 C17 A:TKK301 4.7 40.2 1.0 C21 A:TKK301 4.8 29.4 1.0 C08 A:TKK301 4.8 28.9 1.0 SG A:CSO38 4.9 18.9 0.6

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