Bromine in PDB 4rur: Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4)

All present enzymatic activity of Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4):
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4), PDB code: 4rur was solved by P.Beck, T.A.Lansdell, N.M.Hewlett, J.J.Tepe, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	136.080, 300.880, 145.990, 90.00, 113.11, 90.00
R / Rfree (%)	19 / 21.3

The structure of Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4) also contains other interesting chemical elements:

Magnesium

(Mg)

9 atoms

The binding sites of Bromine atom in the Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4) (pdb code 4rur). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4), PDB code: 4rur:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4) within 5.0Å range: probe atom residue distance (Å) B Occ L:Br301 b:0.4 occ:1.00 BR1 L:3WE301 0.0 0.4 1.0 C7 L:3WE301 1.9 0.3 1.0 C8 L:3WE301 2.9 98.6 1.0 C4 L:3WE301 3.0 97.1 1.0 O21 L:3WE301 3.1 89.7 1.0 C11 L:3WE301 3.5 93.7 1.0 C3 L:3WE301 3.6 94.3 1.0 O K:THR21 3.7 53.2 1.0 N14 L:3WE301 4.0 93.2 1.0 CB K:ALA27 4.0 46.8 1.0 C5 L:3WE301 4.1 94.3 1.0 C K:THR21 4.1 53.8 1.0 CB K:ALA20 4.3 46.5 1.0 N K:THR21 4.5 49.1 1.0 N K:ALA22 4.6 57.0 1.0 CB K:ALA22 4.6 57.5 1.0 C K:ALA20 4.7 46.5 1.0 N12 L:3WE301 4.8 88.3 1.0 CA K:THR21 4.8 51.9 1.0 CA K:ALA22 4.9 57.5 1.0 C2 L:3WE301 5.0 93.7 1.0

Bromine binding site 2 out of 2 in the Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Yeast 20S Proteasome in Complex with the Alkaloid Indolo-Phakellin (4) within 5.0Å range: probe atom residue distance (Å) B Occ Z:Br301 b:0.0 occ:1.00 BR1 Z:3WE301 0.0 0.0 1.0 C7 Z:3WE301 1.9 0.1 1.0 C8 Z:3WE301 2.9 96.1 1.0 C4 Z:3WE301 3.0 98.0 1.0 O21 Z:3WE301 3.1 80.0 1.0 C11 Z:3WE301 3.5 86.3 1.0 C3 Z:3WE301 3.6 93.2 1.0 O Y:THR21 3.7 54.8 1.0 CB Y:ALA27 3.8 39.2 1.0 C Y:THR21 4.0 52.6 1.0 N14 Z:3WE301 4.0 92.1 1.0 C5 Z:3WE301 4.1 93.3 1.0 CB Y:ALA20 4.2 44.8 1.0 N Y:THR21 4.3 48.6 1.0 N Y:ALA22 4.4 53.1 1.0 C Y:ALA20 4.5 45.5 1.0 CB Y:ALA22 4.5 50.4 1.0 CA Y:THR21 4.7 49.9 1.0 CA Y:ALA22 4.8 50.7 1.0 N12 Z:3WE301 4.8 79.8 1.0 O Y:ALA20 4.9 44.0 1.0 CA Y:ALA20 4.9 44.6 1.0 C2 Z:3WE301 5.0 90.7 1.0

P.Beck, T.A.Lansdell, N.M.Hewlett, J.J.Tepe, M.Groll. Indolo-Phakellins As BETA5-Specific Noncovalent Proteasome Inhibitors To Be Published.