Magnesium in PDB 4zi7: Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex

The structure of Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex, PDB code: 4zi7 was solved by Y.Wang, R.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.367, 157.343, 181.963, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.9

The structure of Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex (pdb code 4zi7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex, PDB code: 4zi7:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:35.4 occ:1.00 O1G A:GTP501 1.8 28.7 1.0 O A:HOH603 1.8 36.9 1.0 O1B A:GTP501 2.0 26.6 1.0 O A:HOH625 2.0 27.7 1.0 O A:HOH629 2.1 29.5 1.0 O A:HOH628 2.1 22.3 1.0 PG A:GTP501 2.8 31.8 1.0 PB A:GTP501 3.0 31.4 1.0 O3B A:GTP501 3.2 33.9 1.0 O2G A:GTP501 3.3 31.7 1.0 O3A A:GTP501 3.7 32.8 1.0 NZ B:LYS254 3.8 45.0 1.0 OD1 A:ASP69 4.2 54.6 1.0 O3G A:GTP501 4.2 33.9 1.0 OD2 A:ASP98 4.3 46.3 1.0 O1A A:GTP501 4.3 32.4 1.0 O2B A:GTP501 4.3 34.5 1.0 OD2 A:ASP69 4.4 47.9 1.0 OE1 A:GLU71 4.5 70.8 1.0 CG A:GLU71 4.5 68.6 1.0 CB A:ASP98 4.5 42.8 1.0 CB A:GLN11 4.5 35.6 1.0 N A:GLN11 4.6 37.2 1.0 PA A:GTP501 4.6 31.7 1.0 CG A:ASP98 4.6 46.2 1.0 OG1 A:THR145 4.8 33.3 1.0 CG A:ASP69 4.8 47.4 1.0 CE B:LYS254 4.9 41.0 1.0 CD A:GLU71 5.0 74.3 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:57.5 occ:1.00 O B:HOH608 1.9 75.6 1.0 O B:HOH602 2.9 42.2 1.0 O1B B:GDP501 2.9 30.9 1.0 O C:HOH664 3.1 53.9 1.0 OE2 B:GLU71 3.2 85.8 1.0 O B:HOH632 3.3 42.3 1.0 NE2 B:GLN11 3.4 64.3 1.0 CB B:GLN11 3.4 44.0 1.0 O1A B:GDP501 3.8 31.9 1.0 PB B:GDP501 3.9 29.6 1.0 O3A B:GDP501 3.9 28.9 1.0 O B:HOH601 4.1 30.4 1.0 CD B:GLN11 4.1 65.7 1.0 O3B B:GDP501 4.2 34.5 1.0 O B:HOH622 4.2 56.5 1.0 PA B:GDP501 4.2 30.0 1.0 CG B:GLN11 4.3 53.7 1.0 CD B:GLU71 4.3 73.8 1.0 N B:GLN11 4.4 39.5 1.0 CA B:GLN11 4.5 38.7 1.0 O2A B:GDP501 4.9 30.5 1.0 CG B:GLU71 4.9 62.4 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg503 b:37.8 occ:1.00 O C:HOH605 1.8 32.3 1.0 O C:HOH629 1.9 29.7 1.0 O1G C:GTP502 1.9 29.9 1.0 O1B C:GTP502 2.1 28.8 1.0 O C:HOH621 2.1 30.7 1.0 O C:HOH616 2.1 28.8 1.0 PG C:GTP502 3.1 36.0 1.0 PB C:GTP502 3.1 29.3 1.0 O3B C:GTP502 3.5 28.3 1.0 O2G C:GTP502 3.6 34.1 1.0 O3A C:GTP502 3.8 30.4 1.0 OD1 C:ASP69 3.8 42.6 1.0 OE1 C:GLU71 3.9 68.7 1.0 NZ D:LYS254 3.9 42.6 1.0 OD2 C:ASP69 4.0 42.6 1.0 OD2 C:ASP98 4.1 42.7 1.0 CB C:GLN11 4.3 31.5 1.0 O2B C:GTP502 4.4 31.6 1.0 CG C:ASP69 4.4 40.0 1.0 N C:GLN11 4.4 32.4 1.0 O3G C:GTP502 4.4 28.6 1.0 CB C:ASP98 4.4 44.2 1.0 O1A C:GTP502 4.5 34.5 1.0 CG C:ASP98 4.6 41.4 1.0 PA C:GTP502 4.7 35.2 1.0 OG1 C:THR145 4.7 36.8 1.0 CD C:GLU71 4.9 68.9 1.0 CA C:GLN11 4.9 29.9 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Tubulin-Stathmin-Ttl-HTI286 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg502 b:72.3 occ:1.00 O D:HOH605 1.6 46.5 1.0 O D:HOH602 1.7 30.7 1.0 O D:HOH610 1.8 63.4 1.0 O D:HOH603 2.0 35.2 1.0 O1B D:GDP501 2.5 44.1 1.0 O3B D:GDP501 2.8 51.3 1.0 PB D:GDP501 3.0 58.0 1.0 O D:HOH601 3.3 37.7 1.0 O3A D:GDP501 3.9 52.9 1.0 OG1 D:THR145 4.0 71.5 1.0 CG D:GLU71 4.2 87.3 1.0 O2B D:GDP501 4.3 66.2 1.0 OD1 D:ASP69 4.3 57.6 1.0 O1A D:GDP501 4.5 60.5 1.0 PA D:GDP501 4.7 51.6 1.0 CB D:THR145 4.7 58.5 1.0 CB D:GLN11 4.8 64.2 1.0 N D:GLN11 4.8 52.5 1.0 OD2 D:ASP69 4.9 58.5 1.0 OE1 D:GLN11 4.9 79.5 1.0 CB D:GLU71 5.0 73.2 1.0

Y.Wang, F.W.Benz, Y.Wu, Q.Wang, Y.Chen, X.Chen, H.Li, Y.Zhang, R.Zhang, J.Yang. Structural Insights Into the Pharmacophore of Vinca Domain Inhibitors of Microtubules Mol.Pharmacol. V. 89 233 2016.
ISSN: ESSN 1521-0111
PubMed: 26660762
DOI: 10.1124/MOL.115.100149