Magnesium in PDB 4lzc: W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate

All present enzymatic activity of W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate:
4.2.3.37;

The structure of W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate, PDB code: 4lzc 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)	45.49 / 2.46
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.183, 47.070, 75.585, 90.00, 95.79, 90.00
R / Rfree (%)	18.2 / 23.1

The binding sites of Magnesium atom in the W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate (pdb code 4lzc). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate, PDB code: 4lzc:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:33.6 occ:1.00 O A:HOH542 2.2 23.2 1.0 O1 A:POP404 2.5 23.9 1.0 OD1 A:ASP99 2.7 32.9 1.0 P1 A:POP404 3.1 28.8 1.0 O2 A:POP404 3.2 44.2 1.0 O3 A:POP404 3.3 34.3 1.0 OH A:TYR172 3.6 36.7 1.0 MG A:MG402 3.8 36.8 1.0 OE1 A:GLU175 3.8 35.7 1.0 CG A:ASP99 3.8 29.1 1.0 CZ A:TYR172 4.0 24.4 1.0 OE2 A:GLU175 4.2 41.1 1.0 NH1 A:ARG194 4.3 24.5 1.0 OD2 A:ASP99 4.3 30.1 1.0 CE2 A:TYR172 4.3 24.1 1.0 O A:THR197 4.4 29.4 1.0 O A:HOH511 4.4 33.3 1.0 CD A:GLU175 4.5 45.1 1.0 O A:POP404 4.7 45.7 1.0 CE1 A:TYR172 4.7 22.8 1.0 CB A:THR197 4.7 22.5 1.0 O A:HOH540 5.0 35.5 1.0

Magnesium binding site 2 out of 3 in the W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:36.8 occ:1.00 O1 A:POP404 2.1 23.9 1.0 OD2 A:ASP99 2.2 30.1 1.0 O A:HOH542 2.3 23.2 1.0 O A:HOH541 2.4 35.7 1.0 O4 A:POP404 2.4 34.7 1.0 O A:HOH540 2.4 35.5 1.0 CG A:ASP99 3.0 29.1 1.0 OD1 A:ASP99 3.1 32.9 1.0 P1 A:POP404 3.5 28.8 1.0 P2 A:POP404 3.7 25.7 1.0 MG A:MG401 3.8 33.6 1.0 O A:HOH511 3.9 33.3 1.0 O A:POP404 4.0 45.7 1.0 NH2 A:ARG338 4.1 28.6 1.0 NZ A:LYS247 4.2 39.3 1.0 O3 A:POP404 4.3 34.3 1.0 OE1 A:GLU253 4.4 48.7 1.0 CB A:ASP99 4.4 26.1 1.0 O6 A:POP404 4.5 43.4 1.0 O2 A:POP404 4.6 44.2 1.0 OE2 A:GLU248 4.6 39.7 1.0 O A:ASP99 4.7 30.7 1.0 O5 A:POP404 4.7 35.8 1.0 MG A:MG403 4.8 32.2 1.0

Magnesium binding site 3 out of 3 in the W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of W325F Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:32.2 occ:1.00 O A:HOH537 2.0 29.3 1.0 OE2 A:GLU248 2.1 39.7 1.0 O A:POP404 2.3 45.7 1.0 OG A:SER244 2.5 34.7 1.0 OD1 A:ASN240 2.5 29.5 1.0 O6 A:POP404 2.6 43.4 1.0 P2 A:POP404 3.0 25.7 1.0 O3 A:POP404 3.0 34.3 1.0 CB A:SER244 3.2 34.3 1.0 P1 A:POP404 3.2 28.8 1.0 CD A:GLU248 3.3 42.0 1.0 CG A:ASN240 3.3 25.9 1.0 ND2 A:ASN240 3.4 26.2 1.0 O A:HOH540 3.6 35.5 1.0 O4 A:POP404 3.8 34.7 1.0 OE1 A:GLU248 4.0 45.4 1.0 O1 A:POP404 4.0 23.9 1.0 O5 A:POP404 4.2 35.8 1.0 NH2 A:ARG194 4.2 26.8 1.0 O A:ASN240 4.2 29.0 1.0 CG A:GLU248 4.3 41.0 1.0 O2 A:POP404 4.4 44.2 1.0 OD1 A:ASP241 4.6 35.0 1.0 C A:ASN240 4.6 26.6 1.0 CA A:SER244 4.6 37.8 1.0 CB A:ASN240 4.7 31.0 1.0 MG A:MG402 4.8 36.8 1.0 CE A:LYS247 5.0 27.4 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