Magnesium in PDB 2aet: R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene

All present enzymatic activity of R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene:
4.2.3.6;

The structure of R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene, PDB code: 2aet was solved by L.S.Vedula, 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)	60.00 / 2.75
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.380, 122.380, 151.090, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 25.6

The binding sites of Magnesium atom in the R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene (pdb code 2aet). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene, PDB code: 2aet:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg701 b:71.8 occ:1.00 OE2 B:GLU233 2.1 0.5 1.0 O1 B:POP700 2.4 0.9 1.0 OD1 B:ASN225 2.6 54.5 1.0 OG B:SER229 2.7 79.9 1.0 O4 B:POP700 2.8 0.1 1.0 CD B:GLU233 2.9 0.9 1.0 OD1 B:ASP226 3.2 63.0 1.0 OE1 B:GLU233 3.3 0.4 1.0 P1 B:POP700 3.7 0.7 1.0 CG B:ASN225 3.8 54.9 1.0 CA B:ASP226 3.8 63.2 1.0 O B:ASN225 3.8 61.0 1.0 O B:POP700 3.8 0.3 1.0 P2 B:POP700 3.9 0.4 1.0 CB B:SER229 4.0 79.5 1.0 C B:ASN225 4.1 59.6 1.0 N B:ASP226 4.1 61.3 1.0 NH2 B:ARG182 4.1 53.4 1.0 CG B:ASP226 4.2 62.8 1.0 CG B:GLU233 4.2 0.8 1.0 O3 B:POP700 4.5 1.0 1.0 CB B:ASP226 4.6 62.8 1.0 ND2 B:ASN225 4.6 51.7 1.0 CZ B:ARG182 4.6 53.1 1.0 NH1 B:ARG182 4.7 51.7 1.0 O B:SER229 4.7 80.9 1.0 C B:ASP226 4.7 64.0 1.0 CB B:ASN225 4.7 56.5 1.0 O6 B:POP700 4.7 0.1 1.0 O2 B:POP700 4.8 1.0 1.0 O B:ASP226 4.8 62.2 1.0 O5 B:POP700 5.0 0.9 1.0

Magnesium binding site 2 out of 3 in the R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg702 b:68.4 occ:1.00 O2 B:POP700 2.1 1.0 1.0 O5 B:POP700 2.3 0.9 1.0 OD2 B:ASP100 2.8 72.2 1.0 P1 B:POP700 3.1 0.7 1.0 P2 B:POP700 3.4 0.4 1.0 O B:POP700 3.5 0.3 1.0 CG B:ASP100 3.8 72.6 1.0 O1 B:POP700 3.8 0.9 1.0 OD1 B:ASP239 3.9 20.0 0.0 O4 B:POP700 4.0 0.1 1.0 OD1 B:ASP100 4.1 74.8 1.0 MG B:MG703 4.3 91.9 1.0 O3 B:POP700 4.3 1.0 1.0 CG B:ASP239 4.5 20.0 0.0 O6 B:POP700 4.6 0.1 1.0 NZ B:LYS232 4.7 95.4 1.0 OD2 B:ASP239 4.7 20.0 0.0 CE B:LYS232 4.8 96.9 1.0 NZ B:LYS304 5.0 92.5 1.0 OE1 B:GLU233 5.0 0.4 1.0

Magnesium binding site 3 out of 3 in the R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4S)- 7-Azabisabolene within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg703 b:91.9 occ:1.00 OD1 B:ASP100 2.3 74.8 1.0 O2 B:POP700 3.1 1.0 1.0 CG B:ASP100 3.3 72.6 1.0 OE2 B:GLU164 3.5 79.5 1.0 CB B:ASN185 3.6 57.9 1.0 OD2 B:ASP100 3.7 72.2 1.0 OE1 B:GLU164 3.7 78.7 1.0 O B:ASN185 3.8 50.1 1.0 CE1 B:PHE157 3.9 38.7 1.0 O3 B:POP700 3.9 1.0 1.0 CD B:GLU164 3.9 77.3 1.0 CG B:ASN185 4.0 62.7 1.0 P1 B:POP700 4.1 0.7 1.0 MG B:MG702 4.3 68.4 1.0 OD1 B:ASN185 4.3 62.0 1.0 ND2 B:ASN185 4.5 66.3 1.0 CZ B:PHE157 4.5 40.4 1.0 CB B:ASP100 4.5 72.0 1.0 C B:ASN185 4.6 52.4 1.0 CA B:ASN185 4.7 54.9 1.0 CD1 B:PHE157 4.9 38.2 1.0

L.S.Vedula, D.E.Cane, D.W.Christianson. Role of Arginine-304 in the Diphosphate-Triggered Active Site Closure Mechanism of Trichodiene Synthase. Biochemistry V. 44 12719 2005.
ISSN: ISSN 0006-2960
PubMed: 16171386
DOI: 10.1021/BI0510476