Bromine in PDB 8a7b: PCIDS1_D319N in Complex with MG2+ and 3-Br-Gpp

All present enzymatic activity of PCIDS1_D319N in Complex with MG2+ and 3-Br-Gpp:
2.5.1.1;

The structure of PCIDS1_D319N in Complex with MG2+ and 3-Br-Gpp, PDB code: 8a7b was solved by F.Ecker, W.Boland, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.31, 77.97, 88.71, 90, 101.26, 90
R / Rfree (%)	15.6 / 17.5

The structure of PCIDS1_D319N in Complex with MG2+ and 3-Br-Gpp also contains other interesting chemical elements:

Magnesium

(Mg)

5 atoms

The binding sites of Bromine atom in the PCIDS1_D319N in Complex with MG2+ and 3-Br-Gpp (pdb code 8a7b). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the PCIDS1_D319N in Complex with MG2+ and 3-Br-Gpp, PDB code: 8a7b:

Bromine binding site 1 out of 1 in the PCIDS1_D319N in Complex with MG2+ and 3-Br-Gpp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of PCIDS1_D319N in Complex with MG2+ and 3-Br-Gpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Br508 b:38.9 occ:1.00 BR1 A:L7X508 0.0 38.9 1.0 C3 A:L7X508 1.9 28.7 1.0 C2 A:L7X508 2.9 26.5 1.0 C5 A:L7X508 2.9 27.2 1.0 C1 A:L7X508 3.2 24.5 1.0 OH A:TYR280 3.4 22.4 1.0 CE2 A:TYR280 3.8 21.4 1.0 O1 A:L7X508 3.9 23.1 1.0 CD2 A:LEU176 4.0 25.5 1.0 CZ A:TYR280 4.0 21.9 1.0 C6 A:L7X508 4.2 26.3 1.0 CG2 A:THR277 4.2 29.6 1.0 O A:LYS276 4.3 21.9 1.0 O A:HOH647 4.5 28.7 1.0 O A:HOH698 4.8 37.2 1.0 CE A:LYS276 4.8 28.4 1.0 CD2 A:TYR280 5.0 21.1 1.0

F.Ecker, W.Boland, M.Groll. Metal-Dependent Enzyme Symmetry Guides the Biosynthetic Flux of Terpene Precursors To Be Published 2023.
DOI: 10.1038/S41557-023-01235-9