Calcium in PDB 8qla: Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 10 Ns Structure

The structure of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 10 Ns Structure, PDB code: 8qla 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 (%)	26.6 / 30.2

The structure of Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 10 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: 10 Ns Structure (pdb code 8qla). 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: 10 Ns Structure, PDB code: 8qla:
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: 10 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: 10 Ns Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:139.7 occ:0.20 CA A:CA503 0.0 139.7 0.2 CA A:CA503 0.4 444.8 0.8 OG1 A:THR41 2.2 39.2 0.8 OG1 A:THR41 2.3 43.9 0.2 O A:GLY44 2.3 52.9 0.2 O A:GLY44 2.3 52.2 0.8 O A:THR41 2.4 55.9 0.2 OD2 A:ASP39 2.4 46.6 0.8 OD2 A:ASP39 2.5 47.9 0.2 OD1 A:ASP39 2.5 48.4 0.8 O A:THR41 2.5 56.1 0.8 OD1 A:ASP39 2.6 49.7 0.2 OE2 A:GLU55 2.7 33.5 0.8 OE2 A:GLU55 2.7 40.1 0.2 OE1 A:GLU55 2.8 42.7 0.2 CG A:ASP39 2.8 55.2 0.8 CG A:ASP39 2.9 53.6 0.2 OE1 A:GLU55 3.1 36.9 0.8 CD A:GLU55 3.1 43.1 0.2 CD A:GLU55 3.3 44.0 0.8 CB A:THR41 3.4 51.5 0.8 C A:THR41 3.4 55.1 0.2 CB A:THR41 3.4 52.1 0.2 C A:GLY44 3.5 51.9 0.8 C A:THR41 3.5 55.5 0.8 C A:GLY44 3.5 53.6 0.2 CA A:GLY45 3.7 53.9 0.8 CA A:GLY45 3.8 52.2 0.2 CA A:THR41 3.8 54.2 0.2 CA A:THR41 3.9 54.2 0.8 N A:GLY45 4.0 51.1 0.8 N A:THR41 4.1 51.3 0.2 N A:GLY45 4.1 55.1 0.2 OD2 A:ASP47 4.2 35.9 0.8 N A:THR41 4.2 49.4 0.8 CB A:ASP39 4.3 45.2 0.8 CZ A:PHE49 4.3 44.4 0.2 CB A:ASP39 4.4 46.5 0.2 OD1 A:ASN50 4.5 41.6 0.2 CZ A:PHE49 4.6 45.0 0.8 N A:GLY44 4.6 49.8 0.8 OD1 A:ASN50 4.6 41.4 0.8 CG A:GLU55 4.6 37.8 0.2 OD2 A:ASP47 4.6 39.6 0.2 N A:ILE42 4.6 49.2 0.2 CG2 A:THR41 4.6 51.3 0.8 CA A:GLY44 4.7 45.8 0.8 N A:ILE42 4.7 48.1 0.8 N A:GLY44 4.7 53.0 0.2 CA A:GLY44 4.7 51.7 0.2 CG2 A:THR41 4.7 51.8 0.2 CG A:GLU55 4.8 36.2 0.8 CE2 A:PHE49 4.8 41.3 0.2 NE2 A:HIS61 4.9 38.5 0.2 ND2 A:ASN50 4.9 34.0 0.2 NE2 A:HIS61 4.9 37.9 0.8 C A:GLY45 4.9 49.9 0.8 CE1 A:PHE49 4.9 41.1 0.8

Calcium binding site 2 out of 2 in the Ultrafast Structural Transitions in An Azobenzene Photoswitch at Near- Atomic Resolution: 10 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: 10 Ns Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:444.8 occ:0.80 CA A:CA503 0.0 444.8 0.8 CA A:CA503 0.4 139.7 0.2 O A:GLY44 2.1 52.2 0.8 O A:GLY44 2.2 52.9 0.2 O A:THR41 2.3 55.9 0.2 OD2 A:ASP39 2.3 46.6 0.8 OE1 A:GLU55 2.4 42.7 0.2 O A:THR41 2.4 56.1 0.8 OD2 A:ASP39 2.4 47.9 0.2 OE2 A:GLU55 2.5 33.5 0.8 OG1 A:THR41 2.5 39.2 0.8 OE2 A:GLU55 2.5 40.1 0.2 OG1 A:THR41 2.6 43.9 0.2 OE1 A:GLU55 2.7 36.9 0.8 OD1 A:ASP39 2.7 48.4 0.8 CD A:GLU55 2.8 43.1 0.2 OD1 A:ASP39 2.8 49.7 0.2 CG A:ASP39 2.9 55.2 0.8 CD A:GLU55 2.9 44.0 0.8 CG A:ASP39 3.0 53.6 0.2 C A:GLY44 3.3 51.9 0.8 C A:GLY44 3.4 53.6 0.2 C A:THR41 3.4 55.1 0.2 C A:THR41 3.5 55.5 0.8 CB A:THR41 3.6 51.5 0.8 CB A:THR41 3.6 52.1 0.2 CA A:GLY45 3.8 53.9 0.8 CA A:GLY45 3.9 52.2 0.2 N A:GLY45 4.0 51.1 0.8 CA A:THR41 4.0 54.2 0.2 CA A:THR41 4.0 54.2 0.8 N A:GLY45 4.1 55.1 0.2 N A:GLY44 4.3 49.8 0.8 CG A:GLU55 4.3 37.8 0.2 N A:THR41 4.3 51.3 0.2 N A:THR41 4.4 49.4 0.8 CB A:ASP39 4.4 45.2 0.8 CA A:GLY44 4.4 45.8 0.8 N A:GLY44 4.4 53.0 0.2 CG A:GLU55 4.4 36.2 0.8 CB A:ASP39 4.4 46.5 0.2 CA A:GLY44 4.5 51.7 0.2 CZ A:PHE49 4.5 44.4 0.2 N A:ILE42 4.5 49.2 0.2 OD2 A:ASP47 4.5 35.9 0.8 N A:ILE42 4.6 48.1 0.8 OD1 A:ASN50 4.6 41.6 0.2 NE2 A:HIS61 4.7 38.5 0.2 OD1 A:ASN50 4.7 41.4 0.8 NE2 A:HIS61 4.7 37.9 0.8 CZ A:PHE49 4.7 45.0 0.8 ND2 A:ASN50 4.8 34.0 0.2 CA A:ILE42 4.9 48.6 0.2 CE2 A:PHE49 4.9 41.3 0.2 CG2 A:THR41 4.9 51.3 0.8 ND2 A:ASN50 4.9 32.4 0.8 CB A:GLU55 4.9 39.3 0.2 CA A:ILE42 5.0 47.7 0.8 CG2 A:THR41 5.0 51.8 0.2 CE1 A:PHE49 5.0 41.1 0.8 OD2 A:ASP47 5.0 39.6 0.2 C A:GLY45 5.0 49.9 0.8

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.