Magnesium in PDB 7pje: Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent

The structure of Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent, PDB code: 7pje was solved by A.Sharma, N.Gaillard, V.A.Ehrhard, M.O.Steinmetz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.83 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.13, 183.92, 118.323, 90, 92.44, 90
R / Rfree (%)	18.2 / 21.3

The binding sites of Magnesium atom in the Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent (pdb code 7pje). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent, PDB code: 7pje:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:31.4 occ:1.00 O2B A:GTP501 2.0 30.8 1.0 O2G A:GTP501 2.0 26.0 1.0 O A:HOH665 2.2 32.0 1.0 O A:HOH745 2.2 33.1 1.0 O A:HOH656 2.2 34.4 1.0 O A:HOH667 2.2 31.5 1.0 PB A:GTP501 3.1 27.0 1.0 PG A:GTP501 3.1 28.6 1.0 HB2 A:GLN11 3.4 35.8 1.0 O3B A:GTP501 3.4 28.3 1.0 H A:GLN11 3.4 34.8 1.0 O3G A:GTP501 3.6 29.1 1.0 HZ1 B:LYS254 3.6 50.3 1.0 HG2 A:GLU71 3.7 51.8 1.0 O3A A:GTP501 3.7 31.0 1.0 HB2 A:ASP98 4.0 50.0 1.0 HB3 A:GLN11 4.1 35.8 1.0 OE2 A:GLU71 4.1 52.1 1.0 CB A:GLN11 4.1 29.8 1.0 OD1 A:ASP69 4.1 30.8 1.0 OD2 A:ASP69 4.2 36.5 1.0 N A:GLN11 4.2 29.0 1.0 O B:HOH674 4.3 35.4 1.0 OD2 A:ASP98 4.4 41.6 1.0 NZ B:LYS254 4.4 41.9 1.0 O1B A:GTP501 4.4 31.0 1.0 HB A:THR145 4.4 38.3 1.0 O1G A:GTP501 4.4 27.8 1.0 O1A A:GTP501 4.4 29.7 1.0 CG A:GLU71 4.5 43.2 1.0 HZ2 B:LYS254 4.5 50.3 1.0 HA2 A:GLY10 4.6 37.5 1.0 HZ3 B:LYS254 4.6 50.3 1.0 HG3 A:GLU71 4.6 51.8 1.0 CG A:ASP69 4.6 38.2 1.0 PA A:GTP501 4.7 34.2 1.0 CD A:GLU71 4.7 49.1 1.0 HG1 A:THR145 4.7 39.3 1.0 CB A:ASP98 4.8 41.6 1.0 OE1 A:GLN11 4.8 36.9 1.0 CA A:GLN11 4.8 33.3 1.0 HE22 B:GLN247 4.8 50.9 0.5 HB3 A:ASP98 4.8 50.0 1.0 CG A:ASP98 4.9 38.6 1.0

Magnesium binding site 2 out of 3 in the Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:45.9 occ:1.00 O3G B:GTP501 2.2 40.9 1.0 O2B B:GTP501 2.3 28.2 1.0 O B:HOH632 2.4 34.4 1.0 O B:HOH620 2.8 46.6 1.0 OE2 B:GLU71 3.1 65.0 1.0 HB2 B:GLN11 3.1 38.4 1.0 PB B:GTP501 3.4 30.1 1.0 PG B:GTP501 3.4 48.4 1.0 H B:GLN11 3.5 37.3 1.0 O2G B:GTP501 3.8 49.1 1.0 HB3 B:GLN11 3.8 38.4 1.0 O3B B:GTP501 3.8 30.2 1.0 CB B:GLN11 3.9 32.0 1.0 O3A B:GTP501 3.9 32.0 1.0 N B:GLN11 4.2 31.1 1.0 O B:HOH630 4.2 48.9 1.0 HE21 B:GLN11 4.2 44.1 1.0 CD B:GLU71 4.3 50.1 1.0 HB2 B:GLU71 4.4 64.0 1.0 O1A B:GTP501 4.5 30.8 1.0 OD1 B:ASP69 4.5 33.8 1.0 OD2 B:ASP69 4.5 38.0 1.0 HB3 B:GLU71 4.5 64.0 1.0 CA B:GLN11 4.6 30.5 1.0 O1G B:GTP501 4.7 38.9 1.0 NE2 B:GLN11 4.7 36.7 1.0 O1B B:GTP501 4.7 29.6 1.0 PA B:GTP501 4.7 31.4 1.0 O B:HOH613 4.7 48.4 1.0 HA2 B:GLY10 4.7 38.3 1.0 HG1 B:THR145 4.9 39.8 1.0 HA B:GLN11 4.9 36.6 1.0 CB B:GLU71 4.9 53.3 1.0 HB B:THR145 4.9 37.9 1.0 HG1 B:THR74 5.0 54.8 1.0

Magnesium binding site 3 out of 3 in the Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Inhibiting Parasite Proliferation Using A Rationally Designed Anti- Tubulin Agent within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg501 b:37.7 occ:1.00 O1G C:GTP502 2.1 33.9 1.0 O2B C:GTP502 2.1 33.5 1.0 O C:HOH642 2.1 35.3 1.0 O C:HOH682 2.2 38.8 1.0 O C:HOH727 2.2 31.2 1.0 O C:HOH680 2.2 32.1 1.0 PB C:GTP502 3.2 33.2 1.0 PG C:GTP502 3.2 33.5 1.0 O3B C:GTP502 3.5 31.3 1.0 HB2 C:GLN11 3.5 45.6 1.0 H C:GLN11 3.6 42.8 1.0 O3G C:GTP502 3.7 34.7 1.0 O3A C:GTP502 3.9 35.3 1.0 HG2 C:GLU71 3.9 67.2 1.0 HB3 C:GLN11 4.0 45.6 1.0 HB2 C:ASP98 4.1 52.2 1.0 OE1 C:GLU71 4.1 58.0 1.0 OD2 C:ASP69 4.2 41.3 1.0 CB C:GLN11 4.2 38.0 1.0 OD1 C:ASP69 4.2 36.7 1.0 O C:HOH666 4.2 38.5 1.0 N C:GLN11 4.3 35.6 1.0 HG3 C:GLU71 4.4 67.2 1.0 OD2 C:ASP98 4.4 40.6 1.0 O1B C:GTP502 4.4 31.4 1.0 HB C:THR145 4.5 41.5 1.0 CG C:GLU71 4.5 56.0 1.0 O2G C:GTP502 4.5 32.6 1.0 O2A C:GTP502 4.6 35.8 1.0 CG C:ASP69 4.6 41.8 1.0 HG1 C:THR145 4.7 42.0 1.0 HB3 C:ASP98 4.7 52.2 1.0 HA2 C:GLY10 4.7 41.8 1.0 PA C:GTP502 4.7 32.5 1.0 CB C:ASP98 4.7 43.5 1.0 HZ1 D:LYS254 4.8 74.9 1.0 OE1 C:GLN11 4.8 45.0 1.0 CD C:GLU71 4.8 58.8 1.0 CG C:ASP98 4.8 38.5 1.0 CA C:GLN11 4.9 38.9 1.0

N.Gaillard, A.Sharma, I.Abbaali, T.Liu, F.Shilliday, A.D.Cook, V.A.Ehrhard, M.Bangera, A.J.Roberts, C.A.Moores, N.Morrissette, M.O.Steinmetz. Inhibiting Parasite Proliferation Using A Rationally Designed Anti-Tubulin Agent Embo Mol Med 2021.
ISSN: ESSN 1757-4684