Magnesium in PDB 4lz3: F95H Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation

All present enzymatic activity of F95H Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation:
4.2.3.37;

The structure of F95H Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 4lz3 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)	43.83 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.707, 75.644, 107.550, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 20.4

The binding sites of Magnesium atom in the F95H Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation (pdb code 4lz3). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F95H Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 4lz3:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the F95H 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 F95H 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:Mg405 b:12.7 occ:1.00 OD1 A:ASP99 2.1 10.8 1.0 O A:HOH748 2.1 10.8 1.0 O1 A:POP408 2.2 8.4 1.0 O A:HOH747 2.2 12.2 1.0 O A:HOH746 2.2 9.6 1.0 O A:HOH749 2.3 12.2 1.0 CG A:ASP99 3.0 11.4 1.0 MG A:MG406 3.3 10.8 1.0 OD2 A:ASP99 3.3 11.9 1.0 P1 A:POP408 3.3 10.5 1.0 O2 A:POP408 3.4 9.3 1.0 OH A:TYR172 3.8 23.1 1.0 OE1 A:GLU175 3.9 16.0 1.0 O A:HOH745 4.0 10.5 1.0 O A:HOH741 4.1 15.3 1.0 CZ A:TYR172 4.2 14.4 1.0 OE2 A:GLU175 4.3 12.7 1.0 O3 A:POP408 4.3 9.2 1.0 O A:HOH743 4.3 8.2 1.0 C3 A:BTM409 4.4 16.5 1.0 CE2 A:TYR172 4.4 17.0 1.0 CB A:ASP99 4.4 13.6 1.0 O A:POP408 4.4 11.9 1.0 CD A:GLU175 4.6 12.6 1.0 OE1 A:GLU253 4.7 17.3 1.0 O A:HOH641 4.8 19.6 1.0 O5 A:POP408 4.9 7.8 1.0 CE1 A:TYR172 4.9 9.3 1.0 NH1 A:ARG194 4.9 5.6 1.0 O A:HOH744 5.0 9.7 1.0 O A:THR197 5.0 8.4 1.0

Magnesium binding site 2 out of 3 in the F95H 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 F95H 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:Mg406 b:10.8 occ:1.00 O5 A:POP408 2.0 7.8 1.0 O A:HOH743 2.1 8.2 1.0 O1 A:POP408 2.1 8.4 1.0 O A:HOH744 2.1 9.7 1.0 OD2 A:ASP99 2.1 11.9 1.0 O A:HOH749 2.3 12.2 1.0 CG A:ASP99 3.2 11.4 1.0 P2 A:POP408 3.2 8.5 1.0 P1 A:POP408 3.2 10.5 1.0 MG A:MG405 3.3 12.7 1.0 O A:POP408 3.4 11.9 1.0 OD1 A:ASP99 3.5 10.8 1.0 NZ A:LYS247 3.7 9.8 1.0 O3 A:POP408 3.9 9.2 1.0 NH2 A:ARG338 3.9 13.2 1.0 O6 A:POP408 4.0 8.0 1.0 O A:HOH537 4.0 12.4 1.0 OE1 A:GLU253 4.2 17.3 1.0 O A:HOH745 4.2 10.5 1.0 OE2 A:GLU248 4.3 11.3 1.0 O A:HOH746 4.3 9.6 1.0 O A:HOH741 4.4 15.3 1.0 O4 A:POP408 4.4 7.6 1.0 O A:HOH531 4.4 9.9 1.0 O2 A:POP408 4.5 9.3 1.0 CB A:ASP99 4.5 13.6 1.0 C3 A:BTM409 4.5 16.5 1.0 O A:HOH521 4.7 13.3 1.0 MG A:MG407 4.8 11.2 1.0 O A:HOH748 4.8 10.8 1.0 CE A:LYS247 5.0 11.4 1.0

Magnesium binding site 3 out of 3 in the F95H 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 F95H 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:Mg407 b:11.2 occ:1.00 O3 A:POP408 2.1 9.2 1.0 O A:HOH742 2.1 9.2 1.0 OE2 A:GLU248 2.1 11.3 1.0 O6 A:POP408 2.1 8.0 1.0 OD1 A:ASN240 2.1 9.1 1.0 OG A:SER244 2.3 8.9 1.0 CG A:ASN240 3.1 9.5 1.0 CD A:GLU248 3.1 6.4 1.0 CB A:SER244 3.1 8.0 1.0 P1 A:POP408 3.3 10.5 1.0 P2 A:POP408 3.3 8.5 1.0 ND2 A:ASN240 3.4 7.2 1.0 O A:POP408 3.5 11.9 1.0 OE1 A:GLU248 3.6 9.7 1.0 NH2 A:ARG194 3.9 8.9 1.0 O A:HOH741 3.9 15.3 1.0 O A:HOH743 4.0 8.2 1.0 O A:ASN240 4.0 10.0 1.0 O5 A:POP408 4.1 7.8 1.0 O1 A:POP408 4.2 8.4 1.0 CG A:GLU248 4.3 7.8 1.0 C A:ASN240 4.3 10.1 1.0 O2 A:POP408 4.4 9.3 1.0 OD1 A:ASP241 4.4 9.3 1.0 CB A:ASN240 4.4 7.7 1.0 O4 A:POP408 4.4 7.6 1.0 CA A:SER244 4.5 9.2 1.0 N A:ASP241 4.6 7.7 1.0 CA A:ASP241 4.7 8.0 1.0 MG A:MG406 4.8 10.8 1.0 CZ A:ARG194 4.9 9.7 1.0 ND2 A:ASN256 5.0 11.8 1.0 CE A:LYS247 5.0 11.4 1.0 C A:SER244 5.0 7.8 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