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

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

The structure of Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and CA2+ Ions, PDB code: 5ilh 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)	44.65 / 2.10
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	126.280, 126.280, 123.270, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.7

The binding sites of Calcium atom in the Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and CA2+ Ions (pdb code 5ilh). 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 Capso Buffer Molecule and CA2+ Ions, PDB code: 5ilh:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Tobacco 5-Epi-Aristolochene Synthase with Capso 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 Capso Buffer Molecule and CA2+ Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:93.3 occ:1.00 OAB A:3CX604 2.4 78.0 0.3 OAD A:3FX603 2.5 76.3 0.7 OE1 A:GLU452 2.9 97.3 1.0 OD2 A:ASP444 2.9 53.1 1.0 OD1 A:ASP444 3.3 62.1 1.0 OG1 A:THR448 3.4 53.0 1.0 SAO A:3FX603 3.4 79.4 0.7 CG A:ASP444 3.5 49.6 1.0 CAK A:3FX603 3.5 89.4 0.7 OAA A:3FX603 3.7 85.5 0.7 CG2 A:THR448 3.7 52.2 1.0 SAO A:3CX604 3.8 79.8 0.3 CB A:THR448 3.9 55.9 1.0 CD A:GLU452 3.9 95.6 1.0 OAA A:3CX604 4.2 82.2 0.3 OE2 A:GLU452 4.4 99.5 1.0 CAM A:3CX604 4.4 89.1 0.3 CE2 A:TYR527 4.6 71.1 0.5 OAC A:3FX603 4.6 90.7 0.7 OAD A:3CX604 4.6 80.7 0.3 NH2 A:ARG441 4.7 38.5 1.0 CAM A:3FX603 4.7 89.0 0.7 CAK A:3CX604 4.7 86.5 0.3 OAB A:3FX603 4.7 81.0 0.7 O A:ASP444 4.9 36.7 1.0 CG A:GLU452 4.9 88.3 1.0

Calcium binding site 2 out of 2 in the Tobacco 5-Epi-Aristolochene Synthase with Capso 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 Capso Buffer Molecule and CA2+ Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:79.4 occ:1.00 OAA A:3CX604 2.4 82.2 0.3 OD1 A:ASP301 2.4 56.4 1.0 OD2 A:ASP305 2.5 88.8 1.0 O A:HOH722 2.5 41.5 1.0 OAA A:3FX603 2.6 85.5 0.7 O A:HOH703 2.7 48.0 1.0 OD2 A:ASP301 2.9 65.6 1.0 CG A:ASP301 3.0 53.2 1.0 CG A:ASP305 3.0 79.1 1.0 OD1 A:ASP305 3.2 83.3 1.0 O A:HOH726 3.7 44.8 1.0 SAO A:3FX603 3.8 79.4 0.7 SAO A:3CX604 3.8 79.8 0.3 CAK A:3FX603 3.9 89.4 0.7 OE2 A:GLU379 4.1 62.6 1.0 CB A:ASP305 4.2 66.8 1.0 O A:HOH716 4.4 42.3 1.0 OAD A:3CX604 4.4 80.7 0.3 OAB A:3FX603 4.4 81.0 0.7 OAB A:3CX604 4.4 78.0 0.3 CB A:ASP301 4.5 45.0 1.0 OH A:TYR527 4.6 88.5 0.5 O A:ASP301 4.6 49.3 1.0 CAJ A:3CX604 4.9 88.0 0.3 CAK A:3CX604 4.9 86.5 0.3 OAD A:3FX603 4.9 76.3 0.7 C A:ASP301 5.0 46.2 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.