Calcium in PDB 8ql9: Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 1 Ns Structure

The structure of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 1 Ns Structure, PDB code: 8ql9 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 / 1.80
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 (%)	26.1 / 30.6

The structure of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 1 Ns Structure also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Calcium atom in the Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 1 Ns Structure (pdb code 8ql9). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 1 Ns Structure, PDB code: 8ql9:
Jump to Calcium binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 1 Ns Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:43.4 occ:0.50 CA A:CA503 0.0 43.4 0.5 CA A:CA503 0.4 37.3 0.5 OG1 A:THR41 2.1 39.2 0.5 O A:GLY44 2.2 43.7 0.5 OD2 A:ASP39 2.3 39.6 0.5 O A:THR41 2.3 42.4 0.5 OG1 A:THR41 2.4 38.0 0.5 O A:GLY44 2.5 42.6 0.5 OD1 A:ASP39 2.6 42.9 0.5 OE2 A:GLU55 2.7 32.5 0.5 CG A:ASP39 2.7 41.9 0.5 OE2 A:GLU55 2.7 33.9 0.5 O A:THR41 2.8 39.6 0.5 OE1 A:GLU55 2.8 39.6 0.5 OD1 A:ASP39 2.8 45.7 0.5 OD2 A:ASP39 3.0 39.8 0.5 CD A:GLU55 3.1 35.9 0.5 CB A:THR41 3.2 41.7 0.5 CG A:ASP39 3.2 42.1 0.5 OE1 A:GLU55 3.3 35.5 0.5 C A:GLY44 3.3 44.7 0.5 CD A:GLU55 3.4 36.4 0.5 C A:THR41 3.4 46.1 0.5 C A:THR41 3.6 46.2 0.5 CB A:THR41 3.6 44.1 0.5 OD2 A:ASP47 3.6 35.4 0.5 CA A:GLY45 3.6 40.0 0.5 C A:GLY44 3.7 44.8 0.5 CA A:THR41 3.9 39.7 0.5 CA A:THR41 3.9 39.7 0.5 N A:GLY45 4.0 46.7 0.5 N A:THR41 4.1 36.2 0.5 OD1 A:ASN50 4.1 38.5 0.5 CB A:ASP39 4.2 38.9 0.5 N A:THR41 4.4 40.2 0.5 CA A:GLY45 4.4 40.9 0.5 CG2 A:THR41 4.4 43.6 0.5 N A:GLY44 4.5 41.6 0.5 N A:GLY45 4.5 45.3 0.5 CA A:GLY44 4.5 40.9 0.5 CG A:ASP47 4.6 34.6 0.5 N A:ILE42 4.6 41.6 0.5 CG A:GLU55 4.6 37.6 0.5 CZ A:PHE49 4.6 36.0 0.5 N A:GLY44 4.6 41.8 0.5 CA A:GLY44 4.7 42.8 0.5 CZ A:PHE49 4.7 37.7 0.5 N A:ILE42 4.7 42.5 0.5 CB A:ASP39 4.7 40.7 0.5 ND2 A:ASN50 4.8 25.6 0.5 OD1 A:ASN50 4.8 31.3 0.5 NE2 A:HIS61 4.8 33.2 0.5 CG2 A:THR41 4.8 37.8 0.5 CG A:ASN50 4.8 32.8 0.5 CG A:GLU55 4.9 35.7 0.5 OD2 A:ASP47 4.9 33.7 0.5 C A:ASP39 5.0 37.4 0.5 CA A:ASP39 5.0 42.8 0.5 C A:GLY45 5.0 42.7 0.5 CE1 A:PHE49 5.0 33.6 0.5

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 1 Ns Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:37.3 occ:0.50 CA A:CA503 0.0 37.3 0.5 CA A:CA503 0.4 43.4 0.5 O A:GLY44 2.0 43.7 0.5 OD2 A:ASP39 2.2 39.6 0.5 O A:THR41 2.2 42.4 0.5 O A:GLY44 2.3 42.6 0.5 OE1 A:GLU55 2.4 39.6 0.5 OG1 A:THR41 2.4 39.2 0.5 OE2 A:GLU55 2.4 33.9 0.5 OE2 A:GLU55 2.5 32.5 0.5 O A:THR41 2.6 39.6 0.5 OG1 A:THR41 2.7 38.0 0.5 CD A:GLU55 2.7 35.9 0.5 OD1 A:ASP39 2.8 42.9 0.5 OD2 A:ASP39 2.8 39.8 0.5 CG A:ASP39 2.9 41.9 0.5 OE1 A:GLU55 2.9 35.5 0.5 OD1 A:ASP39 3.0 45.7 0.5 CD A:GLU55 3.0 36.4 0.5 C A:GLY44 3.2 44.7 0.5 CG A:ASP39 3.3 42.1 0.5 CB A:THR41 3.4 41.7 0.5 C A:THR41 3.4 46.1 0.5 C A:GLY44 3.5 44.8 0.5 C A:THR41 3.5 46.2 0.5 CA A:GLY45 3.7 40.0 0.5 CB A:THR41 3.8 44.1 0.5 N A:GLY45 3.9 46.7 0.5 CA A:THR41 4.0 39.7 0.5 OD2 A:ASP47 4.0 35.4 0.5 CA A:THR41 4.0 39.7 0.5 OD1 A:ASN50 4.1 38.5 0.5 N A:GLY44 4.2 41.6 0.5 CG A:GLU55 4.2 37.6 0.5 N A:THR41 4.3 36.2 0.5 CA A:GLY44 4.3 40.9 0.5 CB A:ASP39 4.3 38.9 0.5 N A:GLY44 4.3 41.8 0.5 CA A:GLY44 4.4 42.8 0.5 N A:GLY45 4.4 45.3 0.5 CG A:GLU55 4.5 35.7 0.5 CA A:GLY45 4.5 40.9 0.5 N A:THR41 4.5 40.2 0.5 N A:ILE42 4.5 41.6 0.5 N A:ILE42 4.6 42.5 0.5 NE2 A:HIS61 4.6 33.2 0.5 ND2 A:ASN50 4.6 25.6 0.5 CG2 A:THR41 4.7 43.6 0.5 CZ A:PHE49 4.8 36.0 0.5 CB A:ASP39 4.8 40.7 0.5 CZ A:PHE49 4.8 37.7 0.5 CG A:ASN50 4.8 32.8 0.5 CA A:ILE42 4.8 44.0 0.5 OD1 A:ASN50 4.9 31.3 0.5 CG A:ASP47 4.9 34.6 0.5 C A:ILE42 4.9 41.8 0.5 CB A:GLU55 5.0 32.0 0.5

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.