Magnesium in PDB 3kb9: Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation

All present enzymatic activity of Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation:
4.2.3.37;

The structure of Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 3kb9 was solved by J.A.Aaron, X.Lin, 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)	26.57 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.185, 47.374, 75.376, 90.00, 95.53, 90.00
R / Rfree (%)	15.8 / 18.9

The binding sites of Magnesium atom in the Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation (pdb code 3kb9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 3kb9:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg700 b:11.3 occ:1.00 O1 A:POP703 2.0 8.3 1.0 OD1 A:ASP99 2.1 8.6 1.0 O A:HOH437 2.1 11.2 1.0 O A:HOH440 2.1 12.3 1.0 O A:HOH449 2.2 12.0 1.0 O A:HOH438 2.2 10.7 1.0 CG A:ASP99 3.1 9.0 1.0 MG A:MG701 3.1 9.7 1.0 P1 A:POP703 3.3 8.7 1.0 OD2 A:ASP99 3.4 8.7 1.0 O2 A:POP703 3.5 8.8 1.0 OH A:TYR172 3.9 15.2 1.0 O A:HOH446 4.0 11.1 1.0 OE1 A:GLU175 4.0 17.9 1.0 O A:HOH433 4.1 10.6 1.0 O A:HOH498 4.1 13.3 1.0 O3 A:POP703 4.1 9.1 1.0 CZ A:TYR172 4.2 10.3 1.0 OE2 A:GLU175 4.3 11.9 1.0 CB A:ASP99 4.4 8.5 1.0 O A:POP703 4.4 7.7 1.0 CE2 A:TYR172 4.5 13.2 1.0 OE1 A:GLU253 4.5 16.3 1.0 CD A:GLU175 4.6 12.8 1.0 O A:HOH472 4.7 16.1 1.0 C3 A:BTM704 4.7 12.6 1.0 O4 A:POP703 4.8 8.5 1.0 O A:HOH435 4.9 10.2 1.0

Magnesium binding site 2 out of 3 in the Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg701 b:9.7 occ:1.00 O1 A:POP703 2.0 8.3 1.0 O4 A:POP703 2.1 8.5 1.0 O A:HOH433 2.1 10.6 1.0 OD2 A:ASP99 2.1 8.7 1.0 O A:HOH435 2.2 10.2 1.0 O A:HOH438 2.2 10.7 1.0 CG A:ASP99 3.1 9.0 1.0 MG A:MG700 3.1 11.3 1.0 P1 A:POP703 3.2 8.7 1.0 P2 A:POP703 3.3 8.9 1.0 OD1 A:ASP99 3.4 8.6 1.0 O A:POP703 3.4 7.7 1.0 O3 A:POP703 3.8 9.1 1.0 NZ A:LYS247 3.8 11.0 1.0 NH2 A:ARG338 3.9 9.6 1.0 O A:HOH460 4.0 13.1 1.0 O6 A:POP703 4.1 7.6 1.0 O A:HOH437 4.2 11.2 1.0 O A:HOH446 4.2 11.1 1.0 OE1 A:GLU253 4.3 16.3 1.0 OE2 A:GLU248 4.3 10.2 1.0 CB A:ASP99 4.4 8.5 1.0 O A:HOH498 4.4 13.3 1.0 O5 A:POP703 4.5 9.5 1.0 O2 A:POP703 4.5 8.8 1.0 O A:HOH447 4.6 13.6 1.0 C3 A:BTM704 4.6 12.6 1.0 MG A:MG702 4.7 9.5 1.0 O A:HOH449 4.8 12.0 1.0 O A:HOH502 4.8 13.1 1.0 O A:HOH440 4.9 12.3 1.0 CE A:LYS247 5.0 13.7 1.0

Magnesium binding site 3 out of 3 in the Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg702 b:9.5 occ:1.00 O6 A:POP703 2.0 7.6 1.0 OE2 A:GLU248 2.1 10.2 1.0 OD1 A:ASN240 2.1 8.7 1.0 O3 A:POP703 2.1 9.1 1.0 O A:HOH432 2.1 9.4 1.0 OG A:SER244 2.3 8.1 1.0 CD A:GLU248 3.1 11.9 1.0 CG A:ASN240 3.1 8.2 1.0 P2 A:POP703 3.2 8.9 1.0 P1 A:POP703 3.3 8.7 1.0 CB A:SER244 3.3 9.8 1.0 O A:POP703 3.4 7.7 1.0 ND2 A:ASN240 3.5 9.2 1.0 OE1 A:GLU248 3.5 10.6 1.0 O A:HOH498 3.8 13.3 1.0 NH2 A:ARG194 3.9 8.2 1.0 O A:HOH433 3.9 10.6 1.0 O4 A:POP703 4.0 8.5 1.0 O A:ASN240 4.1 9.7 1.0 O1 A:POP703 4.2 8.3 1.0 CG A:GLU248 4.3 11.1 1.0 O2 A:POP703 4.4 8.8 1.0 CB A:ASN240 4.4 9.0 1.0 OD1 A:ASP241 4.4 9.9 1.0 C A:ASN240 4.4 10.4 1.0 O5 A:POP703 4.5 9.5 1.0 CA A:SER244 4.7 10.5 1.0 MG A:MG701 4.7 9.7 1.0 N A:ASP241 4.8 10.5 1.0 CA A:ASP241 4.8 8.9 1.0 CZ A:ARG194 4.9 7.4 1.0

J.A.Aaron, X.Lin, D.E.Cane, D.W.Christianson. Structure of Epi-Isozizaene Synthase From Streptomyces Coelicolor A3(2), A Platform For New Terpenoid Cyclization Templates Biochemistry V. 49 1787 2010.
ISSN: ISSN 0006-2960
PubMed: 20131801
DOI: 10.1021/BI902088Z