Magnesium in PDB 5h74: Crystal Structure of T2R-Ttl-14B Complex

The structure of Crystal Structure of T2R-Ttl-14B Complex, PDB code: 5h74 was solved by Y.Wang, Y.Yu, Q.Chen, J.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.412, 154.025, 185.650, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.8

The structure of Crystal Structure of T2R-Ttl-14B Complex also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Magnesium atom in the Crystal Structure of T2R-Ttl-14B Complex (pdb code 5h74). 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-14B Complex, PDB code: 5h74:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of T2R-Ttl-14B 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-14B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:34.4 occ:1.00 O1G A:GTP501 2.0 28.4 1.0 O A:HOH636 2.0 28.3 1.0 O1B A:GTP501 2.0 27.7 1.0 O A:HOH629 2.1 36.6 1.0 O A:HOH645 2.1 23.4 1.0 O A:HOH609 2.3 28.4 1.0 PG A:GTP501 3.2 29.6 1.0 PB A:GTP501 3.2 27.4 1.0 O3B A:GTP501 3.5 29.5 1.0 O3G A:GTP501 3.7 29.9 1.0 O3A A:GTP501 3.8 29.4 1.0 NZ B:LYS252 3.8 34.3 1.0 OD1 A:ASP69 4.2 38.6 1.0 CB A:GLN11 4.3 34.0 1.0 OD2 A:ASP69 4.3 37.9 1.0 OD2 A:ASP98 4.4 35.1 1.0 OE1 A:GLU71 4.4 60.1 1.0 O1A A:GTP501 4.4 28.6 1.0 CB A:ASP98 4.5 36.5 1.0 O2G A:GTP501 4.5 29.9 1.0 N A:GLN11 4.5 35.8 1.0 O2B A:GTP501 4.5 28.9 1.0 CG A:ASP98 4.7 35.7 1.0 CG A:ASP69 4.7 39.2 1.0 PA A:GTP501 4.7 29.5 1.0 NE2 A:GLN11 4.7 34.6 1.0 CA A:GLN11 5.0 34.0 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of T2R-Ttl-14B 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-14B Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:38.8 occ:1.00 O B:HOH665 2.1 23.5 1.0 O B:HOH620 2.4 37.8 1.0 O B:HOH664 2.4 35.8 1.0 O B:HOH651 2.8 33.2 1.0 O1B B:GDP501 3.2 30.4 1.0 OE1 B:GLU69 3.3 40.7 1.0 O1A B:GDP501 3.7 28.6 1.0 NE2 B:GLN11 3.7 34.5 1.0 O3A B:GDP501 3.9 29.1 1.0 O B:HOH623 3.9 28.6 1.0 PB B:GDP501 4.1 30.7 1.0 CB B:GLN11 4.2 30.5 1.0 CD B:GLU69 4.2 41.9 1.0 O B:HOH612 4.2 40.4 1.0 O B:HOH626 4.4 28.5 1.0 O B:HOH605 4.4 26.6 1.0 PA B:GDP501 4.4 27.0 1.0 O2B B:GDP501 4.5 30.9 1.0 CD B:GLN11 4.5 33.3 1.0 OE2 B:GLU69 4.5 42.1 1.0 OD1 B:ASN99 4.7 29.1 1.0 CG B:GLN11 4.9 31.4 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of T2R-Ttl-14B 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-14B Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg502 b:36.6 occ:1.00 O1G C:GTP501 1.9 26.9 1.0 O C:HOH659 2.0 36.0 1.0 O C:HOH663 2.1 33.6 1.0 O C:HOH607 2.1 30.4 1.0 O1B C:GTP501 2.2 28.8 1.0 O C:HOH639 2.3 31.3 1.0 PG C:GTP501 3.1 29.0 1.0 PB C:GTP501 3.2 29.0 1.0 O3B C:GTP501 3.5 28.5 1.0 O3G C:GTP501 3.5 28.3 1.0 O3A C:GTP501 3.7 29.0 1.0 NZ D:LYS252 3.8 32.2 1.0 OD1 C:ASP69 4.2 32.8 1.0 OE1 C:GLU71 4.3 39.1 1.0 OD2 C:ASP98 4.4 35.6 1.0 CB C:GLN11 4.4 28.2 1.0 O2G C:GTP501 4.4 27.0 1.0 O1A C:GTP501 4.4 29.2 1.0 CB C:ASP98 4.4 36.9 1.0 OD2 C:ASP69 4.5 33.9 1.0 N C:GLN11 4.6 28.0 1.0 O2B C:GTP501 4.6 29.0 1.0 PA C:GTP501 4.7 28.2 1.0 CG C:ASP98 4.7 36.8 1.0 CG C:ASP69 4.8 33.5 1.0 NE2 C:GLN11 4.9 29.7 1.0 CE D:LYS252 4.9 32.2 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of T2R-Ttl-14B 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-14B Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg502 b:71.4 occ:1.00 O2G D:GTP501 2.3 80.0 1.0 OE2 D:GLU69 2.6 83.5 1.0 O1B D:GTP501 2.7 53.0 1.0 PG D:GTP501 3.2 86.8 1.0 O1G D:GTP501 3.3 81.2 1.0 CD D:GLU69 3.6 86.3 1.0 CB D:GLN11 3.6 56.3 1.0 OE1 D:GLN11 3.7 61.4 1.0 PB D:GTP501 3.8 55.4 1.0 O D:HOH604 3.9 45.6 1.0 O3B D:GTP501 3.9 66.8 1.0 CG D:GLU69 4.1 84.2 1.0 O3A D:GTP501 4.2 56.9 1.0 N D:GLN11 4.2 53.0 1.0 O1A D:GTP501 4.3 55.2 1.0 CA D:GLN11 4.4 54.6 1.0 CD D:GLN11 4.5 59.5 1.0 OD2 D:ASP67 4.5 51.8 1.0 CG D:GLN11 4.6 58.0 1.0 CB D:GLU69 4.6 81.3 1.0 O3G D:GTP501 4.6 74.1 1.0 OE1 D:GLU69 4.6 89.3 1.0 PA D:GTP501 4.7 53.6 1.0 OD1 D:ASP67 4.8 49.2 1.0 CG2 D:THR72 4.9 97.8 1.0

Y.Wang, Y.Yu, Q.Chen, J.Yang. Structure-Activity Relationship Studies of Tubulysin Analogues: Anticancer N-Alkyltubulysins with Subpicomolar Activity and the Crystal Structure Binding to Tubulin To Be Published.