Bromine in PDB 6hx8: Tubulin-STX3451 Complex

The structure of Tubulin-STX3451 Complex, PDB code: 6hx8 was solved by W.Dohle, A.E.Prota, G.Menchon, E.Hamel, M.O.Steinmetz, B.V.L.Potter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.35 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.670, 159.920, 181.010, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24

The structure of Tubulin-STX3451 Complex also contains other interesting chemical elements:

Magnesium	(Mg)	5 atoms
Calcium	(Ca)	2 atoms

The binding sites of Bromine atom in the Tubulin-STX3451 Complex (pdb code 6hx8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Tubulin-STX3451 Complex, PDB code: 6hx8:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Tubulin-STX3451 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Tubulin-STX3451 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:76.9 occ:0.97 BR1 B:GXN502 0.0 76.9 1.0 C13 B:GXN502 1.4 74.2 1.0 O B:HOH637 2.1 82.7 1.0 C14 B:GXN502 2.5 78.0 1.0 C12 B:GXN502 2.5 68.0 1.0 O B:HOH631 2.6 65.9 1.0 H11 B:GXN502 2.6 81.6 1.0 O02 B:GXN502 2.7 81.7 1.0 H14 B:GXN502 2.8 83.0 1.0 C17 B:GXN502 3.2 69.1 1.0 O B:VAL238 3.4 66.0 1.0 C11 B:GXN502 3.7 74.3 1.0 C15 B:GXN502 3.8 69.3 1.0 H15 B:GXN502 3.8 83.0 1.0 CD1 B:ILE378 3.9 63.9 1.0 H13 B:GXN502 3.9 83.0 1.0 C B:VAL238 4.0 65.6 1.0 C16 B:GXN502 4.2 69.8 1.0 CB B:CYS241 4.2 78.6 1.0 CA B:VAL238 4.3 66.5 1.0 SG B:CYS241 4.6 94.4 1.0 O B:HOH607 4.8 70.9 1.0 O B:GLY237 4.9 65.2 1.0 N B:CYS241 4.9 64.9 1.0 O01 B:GXN502 4.9 30.1 1.0 C10 B:GXN502 4.9 67.1 1.0 CB B:VAL238 4.9 53.3 1.0 H10 B:GXN502 4.9 80.5 1.0 N B:THR239 4.9 65.4 1.0

Bromine binding site 2 out of 2 in the Tubulin-STX3451 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Tubulin-STX3451 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Br503 b:0.2 occ:0.79 BR1 D:GXN503 0.0 0.2 0.8 C13 D:GXN503 1.4 0.7 0.8 H14 D:GXN503 1.8 0.3 0.8 C14 D:GXN503 2.5 0.8 0.8 C12 D:GXN503 2.5 0.6 0.8 C17 D:GXN503 2.5 0.5 0.8 H11 D:GXN503 2.6 0.4 0.8 O D:VAL238 2.7 0.9 1.0 O02 D:GXN503 2.7 0.4 0.8 H15 D:GXN503 2.8 0.3 0.8 H13 D:GXN503 3.4 0.3 0.8 C D:VAL238 3.7 96.4 1.0 C11 D:GXN503 3.7 0.6 0.8 C15 D:GXN503 3.8 0.3 0.8 CB D:CYS241 4.2 84.8 1.0 C16 D:GXN503 4.2 0.3 0.8 CD1 D:ILE378 4.3 72.8 1.0 CA D:VAL238 4.4 83.7 1.0 CD1 D:LEU255 4.4 75.6 1.0 OH D:TYR202 4.6 72.4 1.0 N D:THR239 4.6 0.3 1.0 SG D:CYS241 4.6 0.7 1.0 CG D:LEU242 4.6 70.1 1.0 CG D:LEU255 4.7 80.2 1.0 CA D:THR239 4.8 86.8 1.0 CD2 D:LEU242 4.8 69.3 1.0 N D:CYS241 4.9 75.9 1.0 O01 D:GXN503 4.9 82.3 0.8 CD1 D:LEU242 4.9 69.0 1.0 CB D:VAL238 4.9 70.2 1.0 C10 D:GXN503 4.9 0.8 0.8

W.Dohle, A.E.Prota, G.Menchon, E.Hamel, M.O.Steinmetz, B.V.L.Potter. Tetrahydroisoquinoline Sulfamates As Potent Microtubule Disruptors: Synthesis, Antiproliferative and Antitubulin Activity of Dichlorobenzyl-Based Derivatives, and A Tubulin Cocrystal Structure. Acs Omega V. 4 755 2019.
ISSN: ESSN 2470-1343
PubMed: 30775645
DOI: 10.1021/ACSOMEGA.8B02879