Magnesium in PDB 2oa6: Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate

All present enzymatic activity of Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate:
4.2.3.9;

The structure of Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate, PDB code: 2oa6 was solved by E.Y.Shishova, L.Di Costanzo, 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)	50.00 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.920, 147.499, 82.571, 90.00, 96.71, 90.00
R / Rfree (%)	22.9 / 27.3

The binding sites of Magnesium atom in the Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate (pdb code 2oa6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate, PDB code: 2oa6:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg701 b:56.9 occ:1.00 O D:HOH4316 2.0 40.7 1.0 O D:HOH4314 2.2 56.5 1.0 O2 D:POP4293 2.2 36.6 1.0 OD1 D:ASP90 2.2 50.9 1.0 O D:HOH4297 2.4 33.5 1.0 O D:HOH4315 2.4 39.7 1.0 MG D:MG703 2.7 38.7 1.0 O3 D:GOL2647 2.9 46.6 1.0 CG D:ASP90 3.1 48.3 1.0 OD2 D:ASP90 3.4 49.3 1.0 P1 D:POP4293 3.6 37.8 1.0 O3 D:POP4293 3.9 39.3 1.0 O D:HOH4324 4.1 48.1 1.0 O D:HOH4296 4.1 29.1 1.0 O D:HOH4331 4.3 43.1 1.0 O2 D:GOL2647 4.3 49.9 1.0 C3 D:GOL2647 4.3 48.2 1.0 OD1 D:ASP178 4.3 44.1 1.0 OD2 D:ASP178 4.3 41.4 1.0 O1 D:POP4293 4.4 39.0 1.0 NE2 D:GLN157 4.5 43.2 1.0 NH2 D:ARG175 4.5 36.0 1.0 O5 D:POP4293 4.5 39.7 1.0 CB D:ASP90 4.5 47.3 1.0 O D:POP4293 4.7 39.2 1.0 C2 D:GOL2647 4.8 50.8 1.0 CG D:ASP178 4.8 44.4 1.0 O D:HOH4294 4.8 34.4 1.0 O D:ASP90 4.9 44.5 1.0

Magnesium binding site 2 out of 3 in the Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg702 b:51.0 occ:1.00 OG D:SER223 2.2 31.3 1.0 O1 D:POP4293 2.2 39.0 1.0 O D:HOH4295 2.3 29.9 1.0 OD1 D:ASN219 2.3 40.2 1.0 O4 D:POP4293 2.3 39.5 1.0 OE2 D:GLU227 2.4 42.7 1.0 CB D:SER223 2.9 32.2 1.0 CD D:GLU227 3.0 43.3 1.0 OE1 D:GLU227 3.4 43.3 1.0 CG D:ASN219 3.4 34.5 1.0 P2 D:POP4293 3.5 37.1 1.0 P1 D:POP4293 3.5 37.8 1.0 O D:HOH4324 3.5 48.1 1.0 O D:HOH4296 3.7 29.1 1.0 ND2 D:ASN219 3.9 38.2 1.0 O D:POP4293 3.9 39.2 1.0 O D:ASN219 3.9 29.2 1.0 O5 D:POP4293 4.0 39.7 1.0 CG D:GLU227 4.1 40.6 1.0 O2 D:POP4293 4.1 36.6 1.0 C D:ASN219 4.3 31.8 1.0 CA D:SER223 4.3 31.0 1.0 OD1 D:ASP220 4.4 27.9 1.0 CA D:ASP220 4.5 30.3 1.0 NH1 D:ARG175 4.5 39.6 1.0 N D:ASP220 4.5 31.7 1.0 CB D:ASN219 4.6 31.7 1.0 C D:SER223 4.7 30.1 1.0 O D:SER223 4.7 30.3 1.0 O D:HOH4302 4.8 26.2 1.0 O3 D:POP4293 4.8 39.3 1.0 O6 D:POP4293 4.8 39.7 1.0 N D:SER223 4.9 31.9 1.0 NZ D:LYS226 5.0 35.3 1.0 MG D:MG703 5.0 38.7 1.0

Magnesium binding site 3 out of 3 in the Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Aristolochene Synthase From Aspergillus Terreus Complexed with Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg703 b:38.7 occ:1.00 OD2 D:ASP90 2.2 49.3 1.0 O2 D:POP4293 2.2 36.6 1.0 O5 D:POP4293 2.3 39.7 1.0 O D:HOH4296 2.3 29.1 1.0 O D:HOH4314 2.4 56.5 1.0 O D:HOH4294 2.4 34.4 1.0 MG D:MG701 2.7 56.9 1.0 CG D:ASP90 3.0 48.3 1.0 OD1 D:ASP90 3.2 50.9 1.0 P1 D:POP4293 3.5 37.8 1.0 P2 D:POP4293 3.6 37.1 1.0 O3 D:GOL2647 3.8 46.6 1.0 OE2 D:GLU94 3.9 51.3 1.0 O D:POP4293 3.9 39.2 1.0 NZ D:LYS226 4.0 35.3 1.0 NH2 D:ARG314 4.0 38.0 1.0 O D:HOH4316 4.2 40.7 1.0 O1 D:POP4293 4.2 39.0 1.0 O D:HOH4315 4.2 39.7 1.0 O4 D:POP4293 4.4 39.5 1.0 O D:HOH4324 4.4 48.1 1.0 OE2 D:GLU227 4.4 42.7 1.0 CB D:ASP90 4.4 47.3 1.0 OD1 D:ASP91 4.5 50.0 1.0 O D:HOH4331 4.5 43.1 1.0 CD D:GLU94 4.6 50.5 1.0 O D:ASP90 4.6 44.5 1.0 O3 D:POP4293 4.7 39.3 1.0 O6 D:POP4293 4.8 39.7 1.0 O D:HOH4312 4.8 38.8 1.0 C D:ASP90 4.8 46.5 1.0 O D:HOH4297 4.9 33.5 1.0 MG D:MG702 5.0 51.0 1.0

E.Y.Shishova, L.Di Costanzo, D.E.Cane, D.W.Christianson. X-Ray Crystal Structure of Aristolochene Synthase From Aspergillus Terreus and Evolution of Templates For the Cyclization of Farnesyl Diphosphate. Biochemistry V. 46 1941 2007.
ISSN: ISSN 0006-2960
PubMed: 17261032
DOI: 10.1021/BI0622524