Magnesium in PDB 3cke: Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate

All present enzymatic activity of Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate:
4.2.3.9;

The structure of Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate, PDB code: 3cke was solved by E.Y.Shishova, F.Yu, D.J.Miller, J.A.Faraldos, Y.Zhao, R.M.Coates, R.K.Allemann, D.E.Cane, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.30 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.534, 146.842, 84.110, 90.00, 97.87, 90.00
R / Rfree (%)	24.5 / 29

The structure of Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate (pdb code 3cke). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate, PDB code: 3cke:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg701 b:70.7 occ:1.00 O1 D:POP5963 2.3 54.9 1.0 OE2 D:GLU227 2.3 80.7 1.0 OG D:SER223 2.3 56.6 1.0 OD1 D:ASN219 2.4 47.4 1.0 O4 D:POP5963 2.4 58.2 1.0 CD D:GLU227 2.8 75.5 1.0 CB D:SER223 3.1 50.3 1.0 OE1 D:GLU227 3.3 78.6 1.0 P1 D:POP5963 3.5 55.4 1.0 O D:POP5963 3.5 60.5 1.0 P2 D:POP5963 3.5 53.2 1.0 CG D:ASN219 3.6 38.9 1.0 CG D:GLU227 3.7 72.4 1.0 O D:HOH6012 3.8 38.4 1.0 O D:ASN219 4.1 32.2 1.0 OD1 D:ASP220 4.2 39.7 1.0 C D:ASN219 4.3 30.2 1.0 O5 D:POP5963 4.3 52.8 1.0 O3 D:POP5963 4.4 53.0 1.0 ND2 D:ASN219 4.4 42.7 1.0 CA D:SER223 4.5 48.4 1.0 N D:ASP220 4.5 33.0 1.0 CB D:ASN219 4.6 32.8 1.0 CA D:ASP220 4.6 31.4 1.0 O2 D:POP5963 4.6 48.7 1.0 O D:SER223 4.8 54.0 1.0 O6 D:POP5963 4.8 54.0 1.0 C D:SER223 4.9 51.4 1.0 CA D:ASN219 5.0 28.9 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Aristolochene Synthase in Complex with 12,13- Difluorofarnesyl Diphosphate within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg702 b:55.4 occ:1.00 O D:HOH6004 2.3 63.2 1.0 O2 D:POP5963 2.3 48.7 1.0 OD2 D:ASP90 2.4 69.0 1.0 OD1 D:ASP90 2.4 71.0 1.0 O5 D:POP5963 2.5 52.8 1.0 CG D:ASP90 2.7 70.0 1.0 P1 D:POP5963 3.8 55.4 1.0 P2 D:POP5963 4.0 53.2 1.0 CB D:ASP90 4.2 72.4 1.0 O D:POP5963 4.4 60.5 1.0 O1 D:POP5963 4.4 54.9 1.0 NH2 D:ARG314 4.4 50.0 1.0 O D:ASP90 4.5 65.0 1.0 C D:ASP90 4.7 67.7 1.0 O3 D:POP5963 4.9 53.0 1.0 O6 D:POP5963 4.9 54.0 1.0 O4 D:POP5963 4.9 58.2 1.0

E.Y.Shishova, F.Yu, D.J.Miller, J.A.Faraldos, Y.Zhao, R.M.Coates, R.K.Allemann, D.E.Cane, D.W.Christianson. X-Ray Crystallographic Studies of Substrate Binding to Aristolochene Synthase Suggest A Metal Ion Binding Sequence For Catalysis. J.Biol.Chem. V. 283 15431 2008.
ISSN: ISSN 0021-9258
PubMed: 18385128
DOI: 10.1074/JBC.M800659200