Calcium in PDB 5il8: Tobacco 5-Epi-Aristolochene Synthase with Mopso Buffer Molecule and CA2+ Ions

All present enzymatic activity of Tobacco 5-Epi-Aristolochene Synthase with Mopso Buffer Molecule and CA2+ Ions:
4.2.3.61;

The structure of Tobacco 5-Epi-Aristolochene Synthase with Mopso Buffer Molecule and CA2+ Ions, PDB code: 5il8 was solved by H.J.Koo, G.V.Louie, Y.Xu, M.Bowman, J.P.Noel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.19 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	126.940, 126.940, 123.820, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 20.9

The binding sites of Calcium atom in the Tobacco 5-Epi-Aristolochene Synthase with Mopso Buffer Molecule and CA2+ Ions (pdb code 5il8). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Tobacco 5-Epi-Aristolochene Synthase with Mopso Buffer Molecule and CA2+ Ions, PDB code: 5il8:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Tobacco 5-Epi-Aristolochene Synthase with Mopso Buffer Molecule and CA2+ Ions


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Tobacco 5-Epi-Aristolochene Synthase with Mopso Buffer Molecule and CA2+ Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:0.1 occ:1.00 O13 A:6BY604 2.4 0.8 0.5 O01 A:6BX603 2.4 0.8 0.5 OD2 A:ASP444 3.0 65.7 1.0 OE2 A:GLU452 3.1 0.7 1.0 S02 A:6BX603 3.6 0.5 0.5 OD1 A:ASP444 3.6 76.0 1.0 NH2 A:ARG441 3.7 42.0 1.0 CG A:ASP444 3.7 64.2 1.0 S02 A:6BY604 3.8 0.6 0.5 O13 A:6BX603 4.0 0.6 0.5 OG1 A:THR448 4.0 66.3 1.0 C03 A:6BX603 4.1 0.4 0.5 CD A:GLU452 4.1 0.8 1.0 O01 A:6BY604 4.3 0.6 0.5 O14 A:6BY604 4.3 0.0 0.5 O A:HOH793 4.3 60.7 1.0 OE1 A:GLU452 4.5 0.3 1.0 OD1 A:ASP445 4.6 56.7 1.0 O A:HOH705 4.7 73.8 1.0 O A:HOH837 4.7 65.9 1.0 O14 A:6BX603 4.8 0.4 0.5 CZ A:ARG441 4.9 46.4 1.0 CB A:THR448 4.9 71.1 1.0 CG2 A:THR448 4.9 67.4 1.0 CA A:CA602 5.0 0.8 1.0 C03 A:6BY604 5.0 0.0 0.5

Calcium binding site 2 out of 2 in the Tobacco 5-Epi-Aristolochene Synthase with Mopso Buffer Molecule and CA2+ Ions


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Tobacco 5-Epi-Aristolochene Synthase with Mopso Buffer Molecule and CA2+ Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:0.8 occ:1.00 OD2 A:ASP301 2.4 72.4 1.0 O13 A:6BX603 2.4 0.6 0.5 O01 A:6BY604 2.4 0.6 0.5 O A:HOH705 2.7 73.8 1.0 OD1 A:ASP301 2.8 77.4 1.0 CG A:ASP301 2.9 66.2 1.0 OD1 A:ASP305 2.9 0.7 1.0 O A:HOH719 3.0 58.6 1.0 O A:HOH837 3.2 65.9 1.0 CG A:ASP305 3.5 93.4 1.0 S02 A:6BY604 3.8 0.6 0.5 S02 A:6BX603 3.8 0.5 0.5 OD2 A:ASP305 4.1 92.6 1.0 CB A:ASP305 4.1 84.2 1.0 O13 A:6BY604 4.1 0.8 0.5 C04 A:6BY604 4.3 0.4 0.5 CB A:ASP301 4.4 57.4 1.0 O01 A:6BX603 4.4 0.8 0.5 O A:HOH717 4.5 51.0 1.0 O A:ASP301 4.5 57.5 1.0 O14 A:6BX603 4.5 0.4 0.5 C03 A:6BY604 4.7 0.0 0.5 C03 A:6BX603 4.8 0.4 0.5 C04 A:6BX603 4.8 0.5 0.5 O14 A:6BY604 4.8 0.0 0.5 OE2 A:GLU379 4.8 80.5 1.0 C A:ASP301 4.9 60.3 1.0 CA A:CA601 5.0 0.1 1.0

H.J.Koo, G.V.Louie, Y.Xu, M.Bowman, J.P.Noel. Small-Molecule Buffer Components Can Directly Affect Terpene-Synthase Activity By Interacting with the Substrate-Binding Site of the Enzyme To Be Published.