Magnesium in PDB 5xi7: Crystal Structure of T2R-Ttl Bound with Po-7

The structure of Crystal Structure of T2R-Ttl Bound with Po-7, PDB code: 5xi7 was solved by Y.Chu, Y.Wang, J.Yang, W.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	119.17 / 2.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.251, 157.375, 182.467, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 26.6

The structure of Crystal Structure of T2R-Ttl Bound with Po-7 also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Calcium	(Ca)	3 atoms

The binding sites of Magnesium atom in the Crystal Structure of T2R-Ttl Bound with Po-7 (pdb code 5xi7). 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 T2R-Ttl Bound with Po-7, PDB code: 5xi7:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of T2R-Ttl Bound with Po-7


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 T2R-Ttl Bound with Po-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:25.6 occ:1.00 O2B A:GTP501 2.1 31.6 1.0 O B:HOH606 2.1 49.5 1.0 O A:HOH609 2.2 36.8 1.0 O A:HOH602 2.3 24.9 1.0 O3G A:GTP501 2.5 34.1 1.0 O2G A:GTP501 2.8 33.4 1.0 PG A:GTP501 3.0 34.4 1.0 PB A:GTP501 3.2 33.8 1.0 O3B A:GTP501 3.4 34.9 1.0 NZ B:LYS252 3.7 45.2 1.0 OD1 A:ASP69 3.8 54.3 1.0 O3A A:GTP501 4.0 35.1 1.0 CG A:GLU71 4.2 51.9 1.0 CB A:ASP98 4.2 45.6 1.0 OE2 A:GLU71 4.3 57.9 1.0 OD1 B:ASN247 4.4 67.5 1.0 O1B A:GTP501 4.5 33.1 1.0 OG1 A:THR145 4.5 39.6 1.0 O1G A:GTP501 4.5 33.2 1.0 CB A:GLN11 4.5 40.2 1.0 OD2 A:ASP69 4.6 55.7 1.0 CG A:ASP69 4.6 53.9 1.0 CG A:ASP98 4.6 47.6 1.0 N A:GLN11 4.6 39.9 1.0 OD2 A:ASP98 4.8 49.4 1.0 O2A A:GTP501 4.8 35.3 1.0 CD A:GLU71 4.8 54.6 1.0 CG B:ASN247 5.0 67.0 1.0 PA A:GTP501 5.0 36.4 1.0 CE B:LYS252 5.0 44.8 1.0 OE1 A:GLN11 5.0 40.5 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of T2R-Ttl Bound with Po-7


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 T2R-Ttl Bound with Po-7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:40.9 occ:1.00 O C:HOH627 2.1 41.9 1.0 O B:HOH601 2.1 40.6 1.0 O2A B:GDP501 2.3 32.2 1.0 OE1 B:GLN11 2.4 46.6 1.0 O B:HOH611 2.5 37.4 1.0 O B:HOH612 3.0 21.2 1.0 CD B:GLN11 3.4 44.9 1.0 OD2 B:ASP177 3.7 52.5 1.0 PA B:GDP501 3.7 31.4 1.0 O3A B:GDP501 4.0 32.4 1.0 NE2 B:GLN11 4.2 45.1 1.0 CB B:GLN11 4.2 41.3 1.0 CG B:GLN11 4.4 43.6 1.0 OD1 B:ASN99 4.4 39.1 1.0 C5' B:GDP501 4.4 30.4 1.0 O5' B:GDP501 4.5 30.0 1.0 O2B B:GDP501 4.6 32.8 1.0 CG B:ASP177 4.8 51.1 1.0 O1A B:GDP501 4.8 31.7 1.0 OE1 C:GLU254 4.8 57.5 1.0 C8 B:GDP501 5.0 30.1 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of T2R-Ttl Bound with Po-7


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 T2R-Ttl Bound with Po-7 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg502 b:31.9 occ:1.00 O3G C:GTP501 1.9 27.8 1.0 O C:HOH614 2.0 34.0 1.0 O2B C:GTP501 2.0 31.3 1.0 O C:HOH620 2.2 35.4 1.0 O C:HOH608 2.3 27.5 1.0 O C:HOH603 2.4 24.1 1.0 PB C:GTP501 3.0 30.9 1.0 PG C:GTP501 3.0 28.3 1.0 O3B C:GTP501 3.3 29.7 1.0 O3A C:GTP501 3.5 31.3 1.0 O2G C:GTP501 3.6 27.9 1.0 NZ D:LYS252 3.6 45.9 1.0 OD1 C:ASP69 4.2 37.3 1.0 CB C:GLN11 4.3 34.8 1.0 OE2 C:GLU71 4.3 36.3 1.0 O1G C:GTP501 4.3 26.3 1.0 O1B C:GTP501 4.4 32.2 1.0 OD2 C:ASP98 4.4 42.0 1.0 O2A C:GTP501 4.4 30.9 1.0 N C:GLN11 4.5 33.6 1.0 OD2 C:ASP69 4.5 38.9 1.0 PA C:GTP501 4.6 30.8 1.0 CE D:LYS252 4.6 45.7 1.0 CG C:GLU71 4.6 37.1 1.0 OE1 C:GLN11 4.7 38.1 1.0 CB C:ASP98 4.7 42.6 1.0 CG C:ASP69 4.8 38.6 1.0 CG C:ASP98 4.9 42.3 1.0 CA C:GLN11 5.0 33.9 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of T2R-Ttl Bound with Po-7


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 T2R-Ttl Bound with Po-7 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg502 b:60.8 occ:1.00 O2G D:GTP501 2.7 72.0 1.0 O2B D:GTP501 3.0 74.8 1.0 O3G D:GTP501 3.4 71.9 1.0 OD2 D:ASP67 3.5 70.1 1.0 PG D:GTP501 3.5 78.1 1.0 OD1 D:ASP67 3.6 68.7 1.0 CB D:GLU69 3.6 88.3 1.0 CG D:ASP67 3.9 70.6 1.0 CB D:GLN11 4.0 86.0 1.0 OE2 D:GLU69 4.1 80.4 1.0 PB D:GTP501 4.1 76.2 1.0 N D:GLN11 4.2 76.8 1.0 O3B D:GTP501 4.2 76.9 1.0 CG D:GLU69 4.2 87.5 1.0 CA D:GLN11 4.6 81.6 1.0 CD D:GLU69 4.7 86.3 1.0 CG2 D:THR72 4.8 0.5 1.0 O3A D:GTP501 4.8 73.7 1.0 OE1 D:GLN11 4.8 85.6 1.0 CA D:GLU69 4.9 89.3 1.0 N D:GLU69 4.9 87.2 1.0 OG1 D:THR143 4.9 80.0 1.0 O1G D:GTP501 4.9 71.6 1.0 CG D:GLN11 5.0 87.0 1.0 C D:GLY10 5.0 73.0 1.0

Y.Chu, Y.Wang, J.Yang, W.Li. Synthesis, Biological Evaluation and X-Ray Structure of Anti-Microtubule Agents To Be Published.