Magnesium in PDB 6xet: Tubulin-RB3_SLD in Complex with Compound 60C

The structure of Tubulin-RB3_SLD in Complex with Compound 60C, PDB code: 6xet was solved by S.W.White, M.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.46 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.097, 126.938, 250.461, 90, 90, 90
R / Rfree (%)	16.8 / 23.1

The structure of Tubulin-RB3_SLD in Complex with Compound 60C also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Magnesium atom in the Tubulin-RB3_SLD in Complex with Compound 60C (pdb code 6xet). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Tubulin-RB3_SLD in Complex with Compound 60C, PDB code: 6xet:

Magnesium binding site 1 out of 1 in the Tubulin-RB3_SLD in Complex with Compound 60C


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Tubulin-RB3_SLD in Complex with Compound 60C within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg502 b:48.7 occ:1.00 O C:HOH603 2.0 54.4 1.0 O3G C:GTP501 2.1 39.8 1.0 O C:HOH624 2.1 40.8 1.0 O C:HOH606 2.1 42.5 1.0 O C:HOH607 2.1 40.4 1.0 O2B C:GTP501 2.4 37.8 1.0 PG C:GTP501 3.1 45.3 1.0 PB C:GTP501 3.3 41.3 1.0 OE2 C:GLU71 3.4 66.7 1.0 O2G C:GTP501 3.6 38.5 1.0 O3B C:GTP501 3.6 46.8 1.0 O3A C:GTP501 3.8 43.7 1.0 OD2 C:ASP98 4.0 54.0 1.0 O C:HOH620 4.1 65.6 1.0 CB C:GLN11 4.2 35.5 1.0 OD1 C:ASP69 4.2 49.4 1.0 CB C:ASP98 4.2 38.2 1.0 OD2 C:ASP69 4.4 47.4 1.0 O1G C:GTP501 4.4 44.5 1.0 N C:GLN11 4.5 40.2 1.0 CD C:GLU71 4.5 63.2 1.0 CG C:ASP98 4.5 51.0 1.0 O1B C:GTP501 4.7 50.4 1.0 CG C:ASP69 4.7 48.4 1.0 OE1 C:GLN11 4.9 47.6 1.0 O2A C:GTP501 4.9 39.2 1.0 CA C:GLN11 4.9 41.7 1.0 PA C:GTP501 4.9 43.6 1.0

H.Chen, S.Deng, N.Albadari, M.K.Yun, S.Zhang, Y.Li, D.Ma, D.N.Parke, L.Yang, T.N.Seagroves, S.W.White, D.D.Miller, W.Li. Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-Benzoyl-Pyridines As Potential Anticancer Agents. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34378386
DOI: 10.1021/ACS.JMEDCHEM.1C00715