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

The structure of Dioxygenase Asqj Mutant (V72I) in Complex with 2B and Tris, PDB code: 7oll 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 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.5, 121.31, 66.41, 90, 90, 90
R / Rfree (%)	16.6 / 19.5

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

Bromine binding site 1 out of 2 in the Dioxygenase Asqj Mutant (V72I) in Complex with 2B 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 2B and Tris within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:41.9 occ:1.00 OG1 A:THR172 3.2 38.0 1.0 O A:HOH549 3.2 38.0 1.0 NH2 A:ARG223 3.4 39.7 1.0 CA A:GLY213 3.7 35.6 1.0 NH1 A:ARG223 3.7 38.6 1.0 CD2 A:LEU225 3.8 45.9 1.0 CZ A:ARG223 4.0 39.1 1.0 CB A:THR172 4.1 37.0 1.0 CG2 A:THR172 4.1 36.9 1.0 C3 A:TRS403 4.1 46.8 1.0 N A:GLY213 4.2 34.8 1.0 CA A:THR172 4.4 36.4 1.0 CE2 A:PHE165 4.6 39.2 1.0 N A:THR172 4.7 37.0 1.0 CD1 A:LEU159 4.8 41.7 1.0 O3 A:TRS403 4.8 49.0 1.0 CZ A:PHE165 4.9 39.6 1.0 C A:GLY213 5.0 36.0 1.0 C A:CYS212 5.0 34.1 1.0

Bromine binding site 2 out of 2 in the Dioxygenase Asqj Mutant (V72I) in Complex with 2B 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 2B and Tris within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:45.1 occ:1.00 OG1 A:THR77 3.3 41.9 1.0 NE2 A:GLN131 3.4 35.4 1.0 OG A:SER74 3.5 50.9 1.0 N A:SER74 3.6 41.8 1.0 CD2 A:LEU73 3.9 35.6 1.0 CG A:GLN131 4.0 34.8 1.0 CB A:THR77 4.1 41.3 1.0 ND2 A:ASN128 4.1 41.8 1.0 CA A:LEU73 4.1 36.7 1.0 CB A:SER74 4.2 45.8 1.0 CG2 A:THR77 4.2 41.2 1.0 CD A:GLN131 4.2 35.2 1.0 OD1 A:ASN128 4.2 43.2 1.0 CD1 A:LEU124 4.4 40.5 1.0 C A:LEU73 4.4 39.4 1.0 CB A:LEU73 4.4 35.8 1.0 CA A:SER74 4.5 43.0 1.0 CG A:ASN128 4.6 42.4 1.0 CG A:LEU73 4.8 35.5 1.0 CE A:MET122 4.9 43.4 1.0 C13 A:CO0402 5.0 42.1 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