Magnesium in PDB 4luu: V329A Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation

All present enzymatic activity of V329A Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation:
4.2.3.37;

The structure of V329A Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 4luu was solved by R.Li, W.Chou, J.A.Himmelberger, K.Litwin, G.Harris, 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)	32.80 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.214, 47.485, 75.283, 90.00, 95.50, 90.00
R / Rfree (%)	15.2 / 20.1

The binding sites of Magnesium atom in the V329A Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation (pdb code 4luu). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the V329A Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 4luu:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the V329A 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 V329A 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:17.3 occ:1.00 O A:HOH805 2.1 13.3 1.0 O1 A:POP703 2.2 14.9 1.0 OD1 A:ASP99 2.2 14.2 1.0 O A:HOH801 2.2 12.5 1.0 O A:HOH806 2.3 18.1 1.0 O A:HOH802 2.3 14.9 1.0 CG A:ASP99 3.1 12.8 1.0 MG A:MG701 3.2 16.6 1.0 OD2 A:ASP99 3.4 12.7 1.0 P1 A:POP703 3.4 14.7 1.0 O2 A:POP703 3.6 17.2 1.0 OH A:TYR172 3.8 20.8 1.0 O A:HOH811 3.9 12.5 1.0 OE1 A:GLU175 3.9 23.2 1.0 O A:HOH831 4.1 18.4 1.0 CZ A:TYR172 4.1 20.7 1.0 O3 A:POP703 4.2 13.2 1.0 O A:HOH804 4.3 15.0 1.0 CE2 A:TYR172 4.3 15.3 1.0 OE2 A:GLU175 4.3 15.7 1.0 O A:POP703 4.5 14.0 1.0 CB A:ASP99 4.5 11.2 1.0 O A:HOH862 4.5 24.2 1.0 CD A:GLU175 4.6 18.2 1.0 OE1 A:GLU253 4.6 19.9 1.0 O4 A:POP703 4.8 13.5 1.0 CE1 A:TYR172 4.9 17.7 1.0 O A:HOH803 4.9 14.2 1.0 C3 A:BTM704 5.0 18.5 1.0

Magnesium binding site 2 out of 3 in the V329A 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 V329A 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:16.6 occ:1.00 O4 A:POP703 2.1 13.5 1.0 OD2 A:ASP99 2.2 12.7 1.0 O1 A:POP703 2.2 14.9 1.0 O A:HOH803 2.2 14.2 1.0 O A:HOH804 2.3 15.0 1.0 O A:HOH802 2.3 14.9 1.0 CG A:ASP99 3.1 12.8 1.0 MG A:MG700 3.2 17.3 1.0 P2 A:POP703 3.3 15.4 1.0 P1 A:POP703 3.4 14.7 1.0 OD1 A:ASP99 3.4 14.2 1.0 O A:POP703 3.5 14.0 1.0 NZ A:LYS247 3.9 14.1 1.0 NH2 A:ARG338 3.9 15.1 1.0 O A:HOH824 4.0 17.4 1.0 O3 A:POP703 4.0 13.2 1.0 O6 A:POP703 4.1 14.4 1.0 O A:HOH831 4.2 18.4 1.0 O A:HOH805 4.2 13.3 1.0 O A:HOH811 4.3 12.5 1.0 OE2 A:GLU248 4.3 19.0 1.0 OE1 A:GLU253 4.3 19.9 1.0 O5 A:POP703 4.4 11.2 1.0 O A:HOH809 4.4 16.3 1.0 CB A:ASP99 4.5 11.2 1.0 O2 A:POP703 4.6 17.2 1.0 O A:HOH854 4.7 17.3 1.0 C3 A:BTM704 4.8 18.5 1.0 O A:HOH801 4.8 12.5 1.0 MG A:MG702 4.9 15.8 1.0 CE A:LYS247 4.9 18.0 1.0

Magnesium binding site 3 out of 3 in the V329A 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 V329A 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:15.8 occ:1.00 O6 A:POP703 2.1 14.4 1.0 OE2 A:GLU248 2.2 19.0 1.0 OD1 A:ASN240 2.2 12.8 1.0 O3 A:POP703 2.2 13.2 1.0 O A:HOH1045 2.2 17.5 1.0 OG A:SER244 2.3 10.2 1.0 CG A:ASN240 3.1 15.6 1.0 CD A:GLU248 3.1 19.8 1.0 P2 A:POP703 3.2 15.4 1.0 CB A:SER244 3.3 12.8 1.0 P1 A:POP703 3.3 14.7 1.0 ND2 A:ASN240 3.3 10.7 1.0 O A:POP703 3.4 14.0 1.0 OE1 A:GLU248 3.6 16.6 1.0 O A:HOH831 3.7 18.4 1.0 NH2 A:ARG194 3.8 12.5 1.0 O4 A:POP703 3.9 13.5 1.0 O A:HOH804 4.0 15.0 1.0 O1 A:POP703 4.1 14.9 1.0 O A:ASN240 4.1 15.9 1.0 CG A:GLU248 4.3 18.8 1.0 O5 A:POP703 4.4 11.2 1.0 C A:ASN240 4.4 16.3 1.0 O2 A:POP703 4.4 17.2 1.0 CB A:ASN240 4.5 16.3 1.0 OD1 A:ASP241 4.5 17.0 1.0 CA A:SER244 4.6 12.0 1.0 N A:ASP241 4.7 14.0 1.0 CA A:ASP241 4.7 15.2 1.0 MG A:MG701 4.9 16.6 1.0 CZ A:ARG194 4.9 12.2 1.0 CE A:LYS247 5.0 18.0 1.0

R.Li, W.K.Chou, J.A.Himmelberger, K.M.Litwin, G.G.Harris, D.E.Cane, D.W.Christianson. Reprogramming the Chemodiversity of Terpenoid Cyclization By Remolding the Active Site Contour of Epi-Isozizaene Synthase. Biochemistry V. 53 1155 2014.
ISSN: ISSN 0006-2960
PubMed: 24517311
DOI: 10.1021/BI401643U