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

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

The structure of R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4R)- 7-Azabisabolene, PDB code: 2ael 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)	80.00 / 2.50
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.710, 122.710, 151.040, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 25.1

The binding sites of Magnesium atom in the R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4R)- 7-Azabisabolene (pdb code 2ael). 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 (4R)- 7-Azabisabolene, PDB code: 2ael:
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 (4R)- 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 (4R)- 7-Azabisabolene within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg701 b:65.9 occ:1.00 OE2 B:GLU233 2.2 0.7 1.0 OD1 B:ASN225 2.4 58.4 1.0 O1 B:POP700 2.5 91.1 1.0 O4 B:POP700 2.9 94.5 1.0 OG B:SER229 2.9 74.6 1.0 CD B:GLU233 3.3 0.4 1.0 O B:POP700 3.3 92.4 1.0 P1 B:POP700 3.5 90.5 1.0 OD1 B:ASP226 3.6 61.4 1.0 CG B:ASN225 3.6 57.8 1.0 P2 B:POP700 3.6 93.3 1.0 NH2 B:ARG182 3.7 47.6 1.0 OE1 B:GLU233 3.7 0.3 1.0 O B:ASN225 3.9 60.6 1.0 O3 B:POP700 4.0 90.2 1.0 O B:HOH809 4.1 52.0 1.0 CB B:SER229 4.2 75.9 1.0 O6 B:POP700 4.2 92.2 1.0 CA B:ASP226 4.2 62.4 1.0 C B:ASN225 4.2 59.4 1.0 CZ B:ARG182 4.3 45.5 1.0 ND2 B:ASN225 4.4 56.9 1.0 NH1 B:ARG182 4.4 40.9 1.0 N B:ASP226 4.4 61.0 1.0 CG B:GLU233 4.5 0.3 1.0 CG B:ASP226 4.6 61.6 1.0 CB B:ASN225 4.7 57.1 1.0 O2 B:POP700 4.8 91.2 1.0 O5 B:POP700 4.9 93.1 1.0 O B:SER229 4.9 79.2 1.0

Magnesium binding site 2 out of 3 in the R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4R)- 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 (4R)- 7-Azabisabolene within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg702 b:60.8 occ:1.00 O5 B:POP700 2.5 93.1 1.0 O2 B:POP700 2.6 91.2 1.0 OD2 B:ASP100 3.1 69.0 1.0 P1 B:POP700 3.3 90.5 1.0 P2 B:POP700 3.3 93.3 1.0 O4 B:POP700 3.4 94.5 1.0 OD1 B:ASP239 3.4 0.7 1.0 O1 B:POP700 3.5 91.1 1.0 O B:POP700 3.7 92.4 1.0 CG B:ASP100 4.0 66.1 1.0 OD1 B:ASP100 4.1 67.1 1.0 MG B:MG703 4.3 70.4 1.0 CG B:ASP239 4.6 0.6 1.0 CE B:LYS232 4.6 92.5 1.0 OE1 B:GLU233 4.6 0.3 1.0 O6 B:POP700 4.7 92.2 1.0 NZ B:LYS304 4.7 82.6 1.0 O3 B:POP700 4.7 90.2 1.0 CD B:GLU233 4.9 0.4 1.0 NZ B:LYS232 5.0 92.1 1.0

Magnesium binding site 3 out of 3 in the R304K Trichodiene Synthase: Complex with Mg, Pyrophosphate, and (4R)- 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 (4R)- 7-Azabisabolene within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg703 b:70.4 occ:1.00 OD1 B:ASP100 2.2 67.1 1.0 O2 B:POP700 2.7 91.2 1.0 OE2 B:GLU164 2.9 62.3 1.0 OE1 B:GLU164 3.3 65.6 1.0 CG B:ASP100 3.4 66.1 1.0 CD B:GLU164 3.5 62.9 1.0 CB B:ASN185 3.7 51.5 1.0 OD2 B:ASP100 3.9 69.0 1.0 P1 B:POP700 3.9 90.5 1.0 CG B:ASN185 4.1 53.8 1.0 O3 B:POP700 4.2 90.2 1.0 MG B:MG702 4.3 60.8 1.0 ND2 B:ASN185 4.4 54.8 1.0 CE1 B:PHE157 4.5 36.0 1.0 O1 B:POP700 4.5 91.1 1.0 O B:ASN185 4.5 49.4 1.0 CB B:ASP100 4.6 66.0 1.0 C05 B:SAZ704 4.7 96.2 1.0 OD1 B:ASN185 4.7 55.6 1.0 O B:ASP100 4.9 68.3 1.0 CA B:ASN185 4.9 50.6 1.0 CG B:GLU164 5.0 60.9 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