Bromine in PDB 8a7a: PCIDS1 in Complex with MG2+ and 3-Br-Gpp

All present enzymatic activity of PCIDS1 in Complex with MG2+ and 3-Br-Gpp:
2.5.1.1;

The structure of PCIDS1 in Complex with MG2+ and 3-Br-Gpp, PDB code: 8a7a 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 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.46, 78.28, 88.88, 90, 101.54, 90
R / Rfree (%)	15.8 / 19.3

The structure of PCIDS1 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 in Complex with MG2+ and 3-Br-Gpp (pdb code 8a7a). 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 in Complex with MG2+ and 3-Br-Gpp, PDB code: 8a7a:

Bromine binding site 1 out of 1 in the PCIDS1 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 in Complex with MG2+ and 3-Br-Gpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Br505 b:47.6 occ:1.00 BR1 A:L7X505 0.0 47.6 1.0 C3 A:L7X505 1.9 34.9 1.0 C5 A:L7X505 2.9 32.2 1.0 C2 A:L7X505 2.9 32.1 1.0 O A:HOH768 3.2 59.5 1.0 C1 A:L7X505 3.3 29.7 1.0 OH A:TYR280 3.3 25.0 1.0 CE2 A:TYR280 3.9 21.4 1.0 CD2 A:LEU176 3.9 30.1 1.0 O1 A:L7X505 4.0 28.5 1.0 CZ A:TYR280 4.0 22.1 1.0 C6 A:L7X505 4.2 29.8 1.0 CG2 A:THR277 4.4 28.7 1.0 O A:LYS276 4.4 21.8 1.0 O A:HOH657 4.6 36.9 1.0 O A:HOH782 4.6 45.8 1.0 CE A:LYS276 4.9 28.1 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