Bromine in PDB 7olt: Dioxygenase Asqj in Complex with 2 and Tris

The structure of Dioxygenase Asqj in Complex with 2 and Tris, PDB code: 7olt was solved by D.Auman, S.L.Mader, F.Ecker, K.Dorst, A.Braeuer, G.Widmalm, M.Groll, V.R.I.Kaila, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	72.62, 120.75, 67.29, 90, 90, 90
R / Rfree (%)	14.1 / 18.3

The structure of Dioxygenase Asqj in Complex with 2 and Tris also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Potassium	(K)	1 atom
Nickel	(Ni)	1 atom

The binding sites of Bromine atom in the Dioxygenase Asqj in Complex with 2 and Tris (pdb code 7olt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Dioxygenase Asqj in Complex with 2 and Tris, PDB code: 7olt:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Dioxygenase Asqj in Complex with 2 and Tris


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Dioxygenase Asqj in Complex with 2 and Tris within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:25.1 occ:1.00 OG1 A:THR172 3.3 20.7 1.0 O A:HOH597 3.3 27.9 1.0 NH2 A:ARG223 3.3 22.2 1.0 NH1 A:ARG223 3.6 21.8 1.0 CA A:GLY213 3.7 19.1 1.0 CD2 A:LEU225 3.7 31.3 1.0 CZ A:ARG223 3.9 21.8 1.0 CG2 A:THR172 4.1 20.7 1.0 CB A:THR172 4.1 20.7 1.0 C3 A:TRS403 4.1 28.4 1.0 N A:GLY213 4.2 18.3 1.0 CA A:THR172 4.4 19.7 1.0 CE2 A:PHE165 4.6 21.3 1.0 N A:THR172 4.7 18.1 1.0 O A:HOH692 4.8 23.1 1.0 O3 A:TRS403 4.8 29.1 1.0 CD1 A:LEU159 4.9 29.7 1.0 CZ A:PHE165 4.9 23.1 1.0 C A:GLY213 5.0 20.7 1.0 C A:CYS212 5.0 19.3 1.0

Bromine binding site 2 out of 2 in the Dioxygenase Asqj in Complex with 2 and Tris


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Dioxygenase Asqj in Complex with 2 and Tris within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:24.8 occ:1.00 OG1 A:THR77 3.2 21.7 1.0 O A:HOH627 3.4 27.2 1.0 NE2 A:GLN131 3.5 21.0 1.0 O A:HOH692 3.5 23.1 1.0 N A:SER74 3.6 22.8 1.0 ND2 A:ASN128 3.9 25.2 1.0 OG A:SER74 3.9 34.4 1.0 C22 A:58J402 4.0 21.6 1.0 CB A:SER74 4.0 26.4 1.0 CB A:THR77 4.1 19.5 1.0 CD2 A:LEU73 4.1 22.6 1.0 CG2 A:THR77 4.2 19.6 1.0 CA A:LEU73 4.2 20.9 1.0 CG A:GLN131 4.2 20.6 1.0 CD1 A:LEU124 4.3 23.3 1.0 OD1 A:ASN128 4.4 28.5 1.0 CD A:GLN131 4.4 19.2 1.0 C A:LEU73 4.4 22.6 1.0 CA A:SER74 4.4 23.7 1.0 CB A:LEU73 4.4 21.2 1.0 CG A:ASN128 4.6 27.6 1.0 C13 A:58J402 4.7 20.5 1.0 CE A:MET122 4.9 24.4 1.0 CG A:LEU73 4.9 22.0 1.0 O A:HOH632 4.9 24.9 1.0

D.Auman, F.Ecker, S.L.Mader, K.M.Dorst, A.Brauer, G.Widmalm, M.Groll, V.R.I.Kaila. Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase Asqj. J.Am.Chem.Soc. V. 144 15622 2022.
ISSN: ESSN 1520-5126
PubMed: 35980821
DOI: 10.1021/JACS.2C05650