Bromine in PDB 7olq: Dioxygenase Asqj Mutant (V72I) in Complex with 2 and Tris

The structure of Dioxygenase Asqj Mutant (V72I) in Complex with 2 and Tris, PDB code: 7olq 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)	30.00 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.32, 121.27, 66.75, 90, 90, 90
R / Rfree (%)	20.3 / 23.8

The structure of Dioxygenase Asqj Mutant (V72I) in Complex with 2 and Tris also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Bromine atom in the Dioxygenase Asqj Mutant (V72I) in Complex with 2 and Tris (pdb code 7olq). 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 Mutant (V72I) in Complex with 2 and Tris, PDB code: 7olq:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Dioxygenase Asqj Mutant (V72I) 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 Mutant (V72I) in Complex with 2 and Tris within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:50.0 occ:1.00 OG1 A:THR172 3.2 38.0 1.0 NH2 A:ARG223 3.5 41.2 1.0 NH1 A:ARG223 3.6 41.0 1.0 CA A:GLY213 3.7 42.8 1.0 CD2 A:LEU225 3.8 47.2 1.0 C3 A:TRS403 3.9 50.1 1.0 CG2 A:THR172 4.0 37.2 1.0 CZ A:ARG223 4.0 42.0 1.0 CB A:THR172 4.1 37.2 1.0 N A:GLY213 4.3 42.7 1.0 O3 A:TRS403 4.5 52.2 1.0 CA A:THR172 4.5 37.2 1.0 CE2 A:PHE165 4.7 43.9 1.0 N A:THR172 4.9 38.9 1.0 C A:GLY213 4.9 44.6 1.0 CZ A:PHE165 5.0 43.4 1.0

Bromine binding site 2 out of 2 in the Dioxygenase Asqj Mutant (V72I) 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 Mutant (V72I) in Complex with 2 and Tris within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:49.0 occ:1.00 OG1 A:THR77 3.3 49.5 1.0 NE2 A:GLN131 3.4 39.7 1.0 N A:SER74 3.6 43.8 1.0 OG A:SER74 3.7 45.8 1.0 C22 A:58J402 3.9 41.0 1.0 ND2 A:ASN128 3.9 45.3 1.0 CD2 A:LEU73 3.9 42.4 1.0 CD2 A:LEU124 4.1 48.5 1.0 CB A:THR77 4.1 46.7 1.0 CG2 A:THR77 4.2 47.1 1.0 CB A:SER74 4.2 44.0 1.0 CA A:LEU73 4.2 42.1 1.0 CG A:GLN131 4.2 41.6 1.0 OD1 A:ASN128 4.2 46.2 1.0 CD A:GLN131 4.3 40.8 1.0 C A:LEU73 4.4 43.1 1.0 CB A:LEU73 4.5 42.4 1.0 CA A:SER74 4.5 43.2 1.0 CG A:ASN128 4.5 45.0 1.0 C13 A:58J402 4.8 42.9 1.0 CE A:MET122 4.8 49.0 1.0 CG A:LEU73 4.9 41.5 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