Magnesium in PDB 4o2a: Tubulin-BAL27862 Complex

The structure of Tubulin-BAL27862 Complex, PDB code: 4o2a was solved by A.E.Prota, D.Franck, F.Bachmann, K.Bargsten, R.M.Buey, J.Pohlmann, S.Reinelt, H.Lane, M.O.Steinmetz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.36 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.530, 158.120, 179.730, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.2

The structure of Tubulin-BAL27862 Complex also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	4 atoms

The binding sites of Magnesium atom in the Tubulin-BAL27862 Complex (pdb code 4o2a). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the Tubulin-BAL27862 Complex, PDB code: 4o2a:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the Tubulin-BAL27862 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Tubulin-BAL27862 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:25.8 occ:1.00 O2G A:GTP501 2.0 21.1 1.0 O A:HOH630 2.1 17.5 1.0 O A:HOH632 2.1 24.3 1.0 O A:HOH631 2.1 29.6 1.0 O1B A:GTP501 2.2 13.2 1.0 O A:HOH633 2.2 26.9 1.0 PG A:GTP501 3.2 33.1 1.0 PB A:GTP501 3.2 24.8 1.0 O3A A:GTP501 3.6 60.2 1.0 O3B A:GTP501 3.6 67.9 1.0 OE2 A:GLU71 3.7 55.2 1.0 O1G A:GTP501 3.8 36.4 1.0 NZ B:LYS254 4.0 30.6 1.0 CB A:GLN11 4.1 34.4 1.0 OD1 A:ASP69 4.2 44.8 1.0 N A:GLN11 4.4 27.7 1.0 OD2 A:ASP69 4.4 26.8 1.0 O3G A:GTP501 4.4 29.4 1.0 OE1 A:GLN11 4.4 40.9 1.0 O2B A:GTP501 4.6 37.0 1.0 CB A:ASP98 4.6 39.3 1.0 OD2 A:ASP98 4.6 47.3 1.0 O1A A:GTP501 4.6 33.1 1.0 PA A:GTP501 4.6 31.5 1.0 CG A:ASP69 4.7 42.0 1.0 CA A:GLN11 4.8 31.6 1.0 CG A:ASP98 4.9 46.7 1.0 CD A:GLU71 4.9 51.6 1.0

Magnesium binding site 2 out of 5 in the Tubulin-BAL27862 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Tubulin-BAL27862 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:47.6 occ:1.00 O B:HOH639 2.6 3.6 1.0 MG B:MG506 2.9 42.9 1.0 O1B B:GDP501 3.5 18.0 1.0 O B:HOH610 3.5 34.6 1.0 O3A B:GDP501 3.6 43.7 1.0 OE1 B:GLN11 3.6 28.7 1.0 O B:HOH640 3.8 36.9 1.0 OE2 B:GLU71 3.8 74.5 1.0 O1A B:GDP501 3.9 33.5 1.0 O B:HOH622 4.0 30.9 1.0 PB B:GDP501 4.0 23.0 1.0 O B:HOH608 4.1 28.3 1.0 O C:HOH639 4.3 28.6 1.0 O3B B:GDP501 4.4 32.8 1.0 PA B:GDP501 4.4 25.3 1.0 CB B:GLN11 4.5 30.2 1.0 OD1 B:ASN101 4.6 20.7 1.0 CD B:GLN11 4.7 36.3 1.0 CD B:GLU71 4.8 67.3 1.0 ND2 B:ASN101 4.9 24.8 1.0

Magnesium binding site 3 out of 5 in the Tubulin-BAL27862 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Tubulin-BAL27862 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg506 b:42.9 occ:1.00 O B:HOH639 2.1 3.6 1.0 O B:HOH640 2.6 36.9 1.0 MG B:MG502 2.9 47.6 1.0 O C:HOH697 3.0 65.7 1.0 OE1 C:GLU254 3.0 43.8 1.0 O B:HOH641 3.1 40.7 1.0 OE1 B:GLN11 3.2 28.7 1.0 CD C:GLU254 3.8 45.4 1.0 OE2 C:GLU254 4.0 56.6 1.0 O C:HOH639 4.1 28.6 1.0 O1A B:GDP501 4.3 33.5 1.0 CD B:GLN11 4.4 36.3 1.0 O C:HOH663 4.4 44.5 1.0 OD2 B:ASP179 4.6 46.9 1.0 ND2 B:ASN101 4.6 24.8 1.0 OD1 B:ASN101 4.8 20.7 1.0 NE2 B:GLN11 4.9 53.0 1.0

Magnesium binding site 4 out of 5 in the Tubulin-BAL27862 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Tubulin-BAL27862 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg601 b:23.2 occ:1.00 O1G C:GTP501 2.1 18.5 1.0 O C:HOH601 2.1 17.3 1.0 O C:HOH608 2.2 18.0 1.0 O C:HOH604 2.2 14.1 1.0 O C:HOH719 2.6 58.3 1.0 O1B C:GTP501 2.7 11.7 1.0 NZ D:LYS254 3.4 28.0 1.0 PG C:GTP501 3.4 27.4 1.0 PB C:GTP501 3.8 20.0 1.0 O2G C:GTP501 3.8 26.4 1.0 OD2 C:ASP98 3.9 41.0 1.0 OE1 C:GLU71 3.9 60.6 1.0 O3B C:GTP501 4.0 62.1 1.0 CB C:ASP98 4.1 25.1 1.0 O3A C:GTP501 4.1 40.4 1.0 CG C:ASP98 4.4 35.2 1.0 OD1 C:ASP69 4.5 22.4 1.0 CB C:GLU71 4.5 48.6 1.0 O3G C:GTP501 4.5 17.7 1.0 CD C:GLU71 4.6 61.0 1.0 OD2 C:ASP69 4.6 16.6 1.0 CB C:GLN11 4.6 32.2 1.0 OE1 C:GLN11 4.6 40.7 1.0 CE D:LYS254 4.6 22.1 1.0 CG C:GLU71 5.0 58.8 1.0

Magnesium binding site 5 out of 5 in the Tubulin-BAL27862 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Tubulin-BAL27862 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg603 b:44.6 occ:1.00 OE1 D:GLN11 2.2 71.8 1.0 O1A D:GDP602 2.5 62.4 1.0 O D:HOH713 2.5 39.7 1.0 O D:HOH709 2.5 65.9 1.0 CD D:GLN11 2.8 73.3 1.0 NE2 D:GLN11 3.2 72.8 1.0 O D:HOH715 3.5 49.2 1.0 PA D:GDP602 3.8 53.3 1.0 CG D:GLN11 4.0 74.9 1.0 CB D:GLN11 4.1 71.2 1.0 C5' D:GDP602 4.2 50.8 1.0 O3A D:GDP602 4.2 46.8 1.0 O5' D:GDP602 4.5 47.5 1.0 C8 D:GDP602 4.8 39.8 1.0 O2A D:GDP602 4.9 58.9 1.0 OD1 D:ASN101 5.0 71.2 1.0

A.E.Prota, F.Danel, F.Bachmann, K.Bargsten, R.M.Buey, J.Pohlmann, S.Reinelt, H.Lane, M.O.Steinmetz. The Novel Microtubule-Destabilizing Drug BAL27862 Binds to the Colchicine Site of Tubulin with Distinct Effects on Microtubule Organization. J.Mol.Biol. V. 426 1848 2014.
ISSN: ISSN 0022-2836
PubMed: 24530796
DOI: 10.1016/J.JMB.2014.02.005