Magnesium in PDB 8ql2: Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure

The structure of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure, PDB code: 8ql2 was solved by T.Weinert, M.Wranik, H.-P.Seidel, J.Church, M.O.Steinmetz, I.Schapiro, J.Standfuss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	9.49 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.53, 92.58, 83.99, 90, 96.71, 90
R / Rfree (%)	16.2 / 18.1

The structure of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Magnesium atom in the Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure (pdb code 8ql2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure, PDB code: 8ql2:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg501 b:20.2 occ:1.00 O1G A:GTP502 2.1 26.3 1.0 O A:HOH662 2.1 23.1 1.0 O2B A:GTP502 2.1 23.6 1.0 O A:HOH648 2.1 26.7 1.0 O A:HOH655 2.2 24.4 1.0 O A:HOH828 2.2 27.1 1.0 PG A:GTP502 3.2 24.5 1.0 PB A:GTP502 3.2 23.2 1.0 HZ1 B:LYS252 3.3 38.3 0.5 HB2 A:GLN11 3.4 29.1 0.0 H A:GLN11 3.5 25.4 0.0 O3B A:GTP502 3.5 22.7 1.0 O2G A:GTP502 3.7 25.2 1.0 O3A A:GTP502 3.8 23.2 1.0 HB2 A:ASP98 3.8 32.5 0.0 O A:HOH756 4.0 35.9 0.7 HG3 A:GLU71 4.0 40.6 0.0 HG2 A:GLU71 4.0 40.6 0.0 HB3 A:GLN11 4.0 29.1 0.0 OD1 A:ASP69 4.1 25.3 1.0 NZ B:LYS252 4.1 31.9 0.5 OE2 A:GLU71 4.1 38.5 1.0 CB A:GLN11 4.2 24.3 1.0 HZ2 B:LYS252 4.2 38.3 0.5 OD2 A:ASP98 4.3 29.2 1.0 OD2 A:ASP69 4.3 27.2 1.0 N A:GLN11 4.4 21.2 1.0 HG1 A:THR145 4.4 28.3 0.0 HB3 A:ASP98 4.4 32.5 0.0 HZ3 B:LYS252 4.4 38.3 0.5 CG A:GLU71 4.5 33.8 1.0 O1B A:GTP502 4.5 23.6 1.0 O3G A:GTP502 4.5 25.8 1.0 HZ1 B:LYS252 4.5 52.5 0.5 CB A:ASP98 4.5 27.0 1.0 HB A:THR145 4.6 27.1 0.0 O2A A:GTP502 4.6 27.4 1.0 CG A:ASP69 4.6 24.9 1.0 CG A:ASP98 4.7 26.8 1.0 OE1 A:GLN11 4.8 31.4 1.0 PA A:GTP502 4.8 24.1 1.0 HA2 A:GLY10 4.8 27.4 0.0 CD A:GLU71 4.8 37.7 1.0 CA A:GLN11 4.9 23.0 1.0 O A:HOH756 5.0 44.1 0.3 HG21 A:VAL74 5.0 41.7 0.0

Magnesium binding site 2 out of 2 in the Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: Dark Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg503 b:34.6 occ:0.40 OE1 B:GLN11 1.1 41.8 0.4 CD B:GLN11 1.7 44.0 0.4 HE22 B:GLN11 1.8 50.5 0.4 O B:HOH643 1.9 39.8 0.3 O B:HOH682 1.9 40.6 0.5 NE2 B:GLN11 2.0 42.1 0.4 O1G B:GTP502 2.2 37.1 0.3 O2B B:GTP502 2.4 38.0 1.0 O B:HOH710 2.6 54.0 0.4 O B:HOH643 2.9 42.6 0.7 HE21 B:GLN11 3.0 50.5 0.4 HB2 B:GLN11 3.1 50.1 0.6 CG B:GLN11 3.1 49.4 0.4 O B:HOH601 3.2 41.3 0.7 HB2 B:GLN11 3.4 50.1 0.4 PG B:GTP502 3.5 36.1 0.3 H B:GLN11 3.5 39.9 0.0 PB B:GTP502 3.5 36.9 1.0 HG2 B:GLN11 3.5 59.3 0.4 O B:HOH645 3.6 44.2 0.7 HB3 B:GLN11 3.7 50.1 0.6 O3A B:GTP502 3.7 34.7 1.0 HG3 B:GLN11 3.8 59.3 0.4 O3B B:GTP502 3.8 36.1 1.0 CB B:GLN11 3.8 41.8 0.4 CB B:GLN11 3.8 41.8 0.6 O2G B:GTP502 4.0 41.2 0.3 HB2 B:GLU69 4.1 73.5 0.0 O2A B:GTP502 4.2 38.0 1.0 N B:GLN11 4.3 33.2 1.0 HB3 B:GLU69 4.4 73.5 0.0 HG2 B:GLU69 4.4 91.5 0.0 O B:HOH666 4.5 56.6 1.0 PA B:GTP502 4.5 35.3 1.0 OE1 B:GLN11 4.6 56.1 0.6 HB3 B:GLN11 4.7 50.1 0.4 CA B:GLN11 4.7 36.1 0.4 CA B:GLN11 4.7 36.0 0.6 CB B:GLU69 4.7 61.2 1.0 O3G B:GTP502 4.7 43.1 0.3 OD2 B:ASP67 4.8 43.8 1.0 HG1 B:THR72 4.8 79.3 0.0 HG1 B:THR143 4.8 47.1 0.0 OD1 B:ASP67 4.8 40.2 1.0 O1B B:GTP502 4.8 33.6 1.0 CD B:GLN11 4.9 50.8 0.6 HB B:THR143 4.9 44.4 0.0 HA2 B:GLY10 4.9 43.8 0.0 CG B:GLN11 5.0 45.4 0.6

T.Weinert, M.Wranik, H.-P.Seidel, J.Church, M.O.Steinmetz, I.Schapiro, J.Standfuss. Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near-Atomic Resolution To Be Published.