Magnesium in PDB 5xhc: Crystal Structure of T2R-Ttl-PO10 Complex

The structure of Crystal Structure of T2R-Ttl-PO10 Complex, PDB code: 5xhc 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)	119.38 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.257, 157.885, 182.427, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 27.7

The structure of Crystal Structure of T2R-Ttl-PO10 Complex also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Calcium	(Ca)	3 atoms

The binding sites of Magnesium atom in the Crystal Structure of T2R-Ttl-PO10 Complex (pdb code 5xhc). 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-PO10 Complex, PDB code: 5xhc:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of T2R-Ttl-PO10 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 T2R-Ttl-PO10 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg501 b:22.3 occ:1.00 O A:HOH606 2.1 22.8 1.0 O B:HOH604 2.1 41.9 1.0 O A:HOH612 2.1 35.5 1.0 O2B A:GTP501 2.2 27.1 1.0 O3G A:GTP501 2.2 27.3 1.0 O2G A:GTP501 2.7 27.4 1.0 PG A:GTP501 2.8 28.3 1.0 PB A:GTP501 3.1 27.8 1.0 O3B A:GTP501 3.3 28.4 1.0 NZ B:LYS252 3.4 42.2 1.0 O3A A:GTP501 3.8 27.9 1.0 OD1 A:ASP69 4.2 49.3 1.0 O1G A:GTP501 4.3 27.0 1.0 CB A:ASP98 4.4 45.2 1.0 OD1 B:ASN247 4.5 77.8 1.0 CB A:GLN11 4.5 35.1 1.0 O1B A:GTP501 4.5 28.2 1.0 CG A:GLU71 4.5 51.3 1.0 OE2 A:GLU71 4.5 54.9 1.0 O2A A:GTP501 4.6 28.1 1.0 CE B:LYS252 4.6 41.1 1.0 N A:GLN11 4.7 35.7 1.0 OG1 A:THR145 4.8 32.6 1.0 PA A:GTP501 4.8 28.5 1.0 CG A:ASP98 4.8 45.6 1.0 OD2 A:ASP69 4.9 50.4 1.0 OE1 A:GLN11 4.9 34.5 1.0 CG B:ASN247 4.9 76.7 1.0 OD2 A:ASP98 5.0 46.2 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of T2R-Ttl-PO10 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 T2R-Ttl-PO10 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg503 b:24.2 occ:1.00 O B:HOH607 2.0 42.4 1.0 O2A B:GDP502 2.1 23.6 1.0 OE1 B:GLN11 2.3 41.6 1.0 O C:HOH635 2.3 35.5 1.0 O B:HOH618 2.8 34.0 1.0 O B:HOH616 3.3 21.8 1.0 CD B:GLN11 3.5 40.5 1.0 PA B:GDP502 3.5 23.9 1.0 OD2 B:ASP177 3.7 41.1 1.0 O3A B:GDP502 3.9 24.9 1.0 CB B:GLN11 4.1 37.9 1.0 CG B:GLN11 4.2 39.3 1.0 C5' B:GDP502 4.3 24.1 1.0 O5' B:GDP502 4.3 22.8 1.0 OD1 B:ASN99 4.4 28.6 1.0 NE2 B:GLN11 4.5 41.5 1.0 O2B B:GDP502 4.5 25.9 1.0 CG B:ASP177 4.6 40.8 1.0 O1A B:GDP502 4.6 24.2 1.0 C8 B:GDP502 4.8 26.1 1.0 OE1 C:GLU254 4.9 41.9 1.0 PB B:GDP502 4.9 25.9 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of T2R-Ttl-PO10 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 T2R-Ttl-PO10 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg502 b:24.0 occ:1.00 O C:HOH629 1.9 34.7 1.0 O3G C:GTP501 1.9 24.3 1.0 O C:HOH637 2.1 25.6 1.0 O2B C:GTP501 2.2 25.7 1.0 O C:HOH611 2.2 24.0 1.0 O C:HOH605 2.3 15.6 1.0 PG C:GTP501 3.1 24.5 1.0 PB C:GTP501 3.2 25.3 1.0 O3A C:GTP501 3.5 25.6 1.0 O3B C:GTP501 3.6 24.8 1.0 O2G C:GTP501 3.7 25.1 1.0 NZ D:LYS252 3.7 46.0 1.0 CB C:GLN11 4.2 31.4 1.0 OE2 C:GLU71 4.2 39.0 1.0 OD1 C:ASP69 4.3 32.8 1.0 O2A C:GTP501 4.4 27.2 1.0 O1G C:GTP501 4.4 24.6 1.0 OD2 C:ASP69 4.5 33.1 1.0 N C:GLN11 4.5 30.6 1.0 PA C:GTP501 4.5 26.4 1.0 CG C:GLU71 4.6 39.3 1.0 O1B C:GTP501 4.6 25.6 1.0 OD2 C:ASP98 4.7 37.8 1.0 OE1 C:GLN11 4.7 33.3 1.0 CB C:ASP98 4.7 39.5 1.0 CG C:ASP69 4.8 33.5 1.0 CE D:LYS252 4.9 45.7 1.0 CD C:GLU71 4.9 38.9 1.0 O C:HOH641 4.9 22.2 1.0 CG C:ASP98 5.0 38.5 1.0 CA C:GLN11 5.0 31.0 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of T2R-Ttl-PO10 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 T2R-Ttl-PO10 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg502 b:52.8 occ:1.00 O3G D:GTP501 2.5 64.2 1.0 O2G D:GTP501 2.6 65.7 1.0 O2B D:GTP501 2.8 63.5 1.0 PG D:GTP501 3.0 68.9 1.0 PB D:GTP501 3.7 65.0 1.0 O3B D:GTP501 3.7 67.5 1.0 CB D:GLU69 4.2 88.1 1.0 CB D:GLN11 4.2 68.4 1.0 OE2 D:GLU69 4.2 88.7 1.0 O3A D:GTP501 4.2 61.7 1.0 O1G D:GTP501 4.4 66.1 1.0 N D:GLN11 4.5 65.6 1.0 CG D:GLU69 4.5 88.8 1.0 OD1 D:ASP67 4.5 61.3 1.0 OD2 D:ASP67 4.6 63.2 1.0 O2A D:GTP501 4.7 61.0 1.0 OE1 D:GLN11 4.7 64.5 1.0 CD D:GLU69 4.9 89.3 1.0 CA D:GLN11 4.9 67.6 1.0 PA D:GTP501 5.0 58.6 1.0

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