Calcium 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
Bromine	(Br)	2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Tubulin-STX3451 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:0.7 occ:1.00 O A:GLY44 2.5 0.3 1.0 OE2 A:GLU55 2.5 0.2 1.0 OD1 A:ASP39 2.6 0.0 1.0 OG1 A:THR41 2.6 0.7 1.0 OD2 A:ASP39 2.6 0.8 1.0 O A:THR41 2.7 0.5 1.0 CG A:ASP39 2.9 0.2 1.0 CB A:THR41 3.3 0.8 1.0 CD A:GLU55 3.4 0.8 1.0 OE1 A:GLU55 3.5 1.0 1.0 C A:GLY44 3.6 0.6 1.0 C A:THR41 3.7 0.5 1.0 CA A:THR41 3.9 0.9 1.0 CA A:GLY45 4.1 0.7 1.0 N A:THR41 4.1 0.4 1.0 N A:GLY45 4.3 0.7 1.0 CZ A:PHE49 4.3 0.3 1.0 ND2 A:ASN50 4.4 0.3 1.0 CB A:ASP39 4.4 0.7 1.0 OD2 A:ASP47 4.5 0.7 1.0 CG2 A:THR41 4.7 0.9 1.0 OD1 A:ASN50 4.8 0.7 1.0 CA A:GLY44 4.8 0.8 1.0 N A:GLY44 4.8 0.9 1.0 CG A:GLU55 4.8 0.9 1.0 N A:ILE42 4.9 0.9 1.0 CG A:ASP47 5.0 0.0 1.0

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Tubulin-STX3451 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca503 b:1.0 occ:1.00 OG1 C:THR41 2.3 95.2 1.0 O C:GLY44 2.4 97.6 1.0 OD1 C:ASP39 2.5 92.6 1.0 OD2 C:ASP39 2.5 89.0 1.0 O C:THR41 2.6 90.9 1.0 OE2 C:GLU55 2.6 84.8 1.0 OE1 C:GLU55 2.6 85.0 1.0 CG C:ASP39 2.8 88.7 1.0 CD C:GLU55 3.0 85.5 1.0 CB C:THR41 3.3 88.3 1.0 C C:THR41 3.5 98.7 1.0 C C:GLY44 3.6 0.8 1.0 CA C:THR41 3.8 88.8 1.0 OD2 C:ASP47 4.0 0.6 1.0 CA C:GLY45 4.2 96.8 1.0 N C:THR41 4.2 92.3 1.0 CB C:ASP39 4.3 93.3 1.0 N C:GLY45 4.3 97.9 1.0 CZ C:PHE49 4.4 64.0 1.0 CG C:GLU55 4.5 76.4 1.0 OD1 C:ASN50 4.5 68.3 1.0 CG2 C:THR41 4.6 88.0 1.0 N C:ILE42 4.6 0.2 1.0 N C:GLY44 4.7 0.8 1.0 CA C:GLY44 4.7 0.1 1.0 CE1 C:PHE49 4.9 71.6 1.0 NE2 C:HIS61 4.9 63.6 1.0

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