Magnesium in PDB 4lxw: L72V Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation

All present enzymatic activity of L72V Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation:
4.2.3.37;

The structure of L72V Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 4lxw 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)	41.20 / 2.09
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.977, 47.236, 75.084, 90.00, 95.66, 90.00
R / Rfree (%)	17.3 / 20.6

The binding sites of Magnesium atom in the L72V Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation (pdb code 4lxw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the L72V Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 4lxw:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the L72V 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 L72V 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:14.1 occ:1.00 O A:HOH806 2.1 12.1 1.0 O A:HOH817 2.1 12.6 1.0 O A:HOH801 2.1 13.0 1.0 O1 A:POP703 2.2 12.3 1.0 O A:HOH803 2.2 10.2 1.0 OD1 A:ASP99 2.2 13.8 1.0 CG A:ASP99 3.2 12.4 1.0 MG A:MG701 3.2 12.8 1.0 P1 A:POP703 3.3 12.1 1.0 O2 A:POP703 3.3 15.9 1.0 OD2 A:ASP99 3.4 11.9 1.0 OH A:TYR172 3.7 12.1 1.0 O A:HOH833 3.9 12.7 1.0 OE1 A:GLU175 3.9 16.8 1.0 O3 A:POP703 4.1 11.7 1.0 CZ A:TYR172 4.1 14.4 1.0 O A:HOH832 4.2 14.9 1.0 O A:HOH819 4.2 13.7 1.0 OE2 A:GLU175 4.4 15.8 1.0 CE2 A:TYR172 4.4 15.0 1.0 CB A:ASP99 4.5 12.9 1.0 CD A:GLU175 4.6 19.1 1.0 O A:HOH875 4.6 20.3 1.0 O A:POP703 4.6 14.2 1.0 OE1 A:GLU253 4.6 20.8 1.0 O4 A:POP703 4.7 11.1 1.0 O A:HOH978 4.8 13.2 1.0 CE1 A:TYR172 4.8 12.3 1.0

Magnesium binding site 2 out of 3 in the L72V 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 L72V 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:12.8 occ:1.00 O4 A:POP703 2.0 11.1 1.0 O1 A:POP703 2.0 12.3 1.0 O A:HOH978 2.0 13.2 1.0 O A:HOH832 2.1 14.9 1.0 OD2 A:ASP99 2.2 11.9 1.0 O A:HOH806 2.3 12.1 1.0 CG A:ASP99 3.2 12.4 1.0 MG A:MG700 3.2 14.1 1.0 P1 A:POP703 3.3 12.1 1.0 P2 A:POP703 3.3 12.8 1.0 OD1 A:ASP99 3.5 13.8 1.0 O A:POP703 3.6 14.2 1.0 O A:HOH827 3.8 15.8 1.0 NH2 A:ARG338 3.9 14.9 1.0 O3 A:POP703 3.9 11.7 1.0 NZ A:LYS247 4.0 13.9 1.0 O A:HOH817 4.1 12.6 1.0 O6 A:POP703 4.1 10.3 1.0 O A:HOH833 4.2 12.7 1.0 OE1 A:GLU253 4.3 20.8 1.0 OE2 A:GLU248 4.3 15.2 1.0 O5 A:POP703 4.4 11.0 1.0 O2 A:POP703 4.4 15.9 1.0 O A:HOH819 4.5 13.7 1.0 O A:HOH818 4.5 15.1 1.0 O A:HOH879 4.5 18.0 1.0 CB A:ASP99 4.5 12.9 1.0 MG A:MG702 4.8 13.2 1.0 O A:HOH803 4.9 10.2 1.0 O A:HOH801 4.9 13.0 1.0 O A:HOH837 5.0 18.1 1.0

Magnesium binding site 3 out of 3 in the L72V 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 L72V 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:13.2 occ:1.00 OD1 A:ASN240 2.1 13.0 1.0 OE2 A:GLU248 2.1 15.2 1.0 O6 A:POP703 2.1 10.3 1.0 O A:HOH821 2.2 15.3 1.0 O3 A:POP703 2.3 11.7 1.0 OG A:SER244 2.4 10.9 1.0 CG A:ASN240 3.0 12.2 1.0 P2 A:POP703 3.2 12.8 1.0 O A:POP703 3.2 14.2 1.0 CD A:GLU248 3.2 11.8 1.0 ND2 A:ASN240 3.3 13.5 1.0 P1 A:POP703 3.3 12.1 1.0 CB A:SER244 3.3 13.0 1.0 OE1 A:GLU248 3.7 15.1 1.0 O4 A:POP703 3.9 11.1 1.0 NH2 A:ARG194 3.9 13.5 1.0 O A:HOH819 3.9 13.7 1.0 O A:HOH832 3.9 14.9 1.0 O A:ASN240 4.0 15.2 1.0 O1 A:POP703 4.1 12.3 1.0 C A:ASN240 4.3 12.2 1.0 CG A:GLU248 4.3 16.7 1.0 CB A:ASN240 4.4 11.7 1.0 O5 A:POP703 4.4 11.0 1.0 O2 A:POP703 4.4 15.9 1.0 OD1 A:ASP241 4.5 15.3 1.0 N A:ASP241 4.6 11.4 1.0 CA A:SER244 4.7 14.3 1.0 CA A:ASP241 4.8 13.0 1.0 MG A:MG701 4.8 12.8 1.0 CZ A:ARG194 4.9 12.2 1.0 CA A:ASN240 5.0 15.8 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