Magnesium in PDB 6ofv: F95Q Epi-Isozizaene Synthase

All present enzymatic activity of F95Q Epi-Isozizaene Synthase:
4.2.3.37;

The structure of F95Q Epi-Isozizaene Synthase, PDB code: 6ofv was solved by P.N.Blank, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.04 / 1.91
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.250, 47.090, 75.590, 90.00, 95.13, 90.00
R / Rfree (%)	15.5 / 20.2

The binding sites of Magnesium atom in the F95Q Epi-Isozizaene Synthase (pdb code 6ofv). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F95Q Epi-Isozizaene Synthase, PDB code: 6ofv:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the F95Q Epi-Isozizaene Synthase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of F95Q Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:11.3 occ:1.00 O A:HOH577 2.0 8.2 1.0 OD1 A:ASP99 2.1 14.2 1.0 O A:HOH616 2.1 11.9 1.0 O2 A:POP401 2.1 8.6 1.0 O A:HOH599 2.1 11.9 1.0 O A:HOH508 2.2 10.5 1.0 CG A:ASP99 3.1 11.6 1.0 MG A:MG403 3.1 9.3 1.0 P1 A:POP401 3.3 10.7 1.0 OD2 A:ASP99 3.4 7.0 1.0 O3 A:POP401 3.6 10.5 1.0 O A:HOH581 3.9 7.8 1.0 OE1 A:GLU175 4.0 18.7 1.0 OH A:TYR172 4.0 20.9 1.0 O A:HOH600 4.1 14.5 1.0 O A:HOH554 4.2 8.9 1.0 O1 A:POP401 4.2 8.8 1.0 OE2 A:GLU175 4.3 11.9 1.0 CZ A:TYR172 4.3 15.2 1.0 O A:HOH627 4.4 15.1 1.0 CB A:ASP99 4.4 6.5 1.0 CE2 A:TYR172 4.4 16.8 1.0 O A:POP401 4.5 12.5 1.0 OE1 A:GLU253 4.6 23.9 1.0 CD A:GLU175 4.6 17.7 1.0 O A:HOH630 4.8 9.0 1.0 O6 A:POP401 4.8 11.7 1.0 C6 A:BTM405 5.0 28.9 1.0 C3 A:BTM405 5.0 15.8 1.0

Magnesium binding site 2 out of 3 in the F95Q Epi-Isozizaene Synthase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of F95Q Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:9.3 occ:1.00 O2 A:POP401 2.0 8.6 1.0 OD2 A:ASP99 2.1 7.0 1.0 O6 A:POP401 2.1 11.7 1.0 O A:HOH630 2.1 9.0 1.0 O A:HOH554 2.1 8.9 1.0 O A:HOH599 2.2 11.9 1.0 CG A:ASP99 3.0 11.6 1.0 MG A:MG402 3.1 11.3 1.0 P1 A:POP401 3.2 10.7 1.0 P2 A:POP401 3.3 11.8 1.0 OD1 A:ASP99 3.3 14.2 1.0 O A:POP401 3.4 12.5 1.0 O1 A:POP401 3.8 8.8 1.0 NZ A:LYS247 3.8 11.5 0.9 NH2 A:ARG338 3.9 9.0 1.0 O4 A:POP401 4.0 7.4 1.0 O A:HOH601 4.1 11.7 1.0 O A:HOH616 4.2 11.9 1.0 OE2 A:GLU248 4.2 12.7 1.0 O A:HOH581 4.3 7.8 1.0 OE1 A:GLU253 4.3 23.9 1.0 NZ A:LYS247 4.3 13.4 0.1 O5 A:POP401 4.3 8.1 1.0 CB A:ASP99 4.4 6.5 1.0 O3 A:POP401 4.4 10.5 1.0 O A:HOH600 4.4 14.5 1.0 C3 A:BTM405 4.5 15.8 1.0 O A:HOH540 4.5 13.9 1.0 O A:HOH577 4.6 8.2 1.0 MG A:MG404 4.7 11.8 1.0 O A:HOH652 4.8 16.1 1.0 CE A:LYS247 4.9 15.2 0.9 O A:HOH508 5.0 10.5 1.0

Magnesium binding site 3 out of 3 in the F95Q Epi-Isozizaene Synthase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of F95Q Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:11.8 occ:1.00 O1 A:POP401 2.0 8.8 1.0 O4 A:POP401 2.0 7.4 1.0 OD1 A:ASN240 2.1 9.4 1.0 O A:HOH584 2.1 10.9 1.0 OE2 A:GLU248 2.2 12.7 1.0 OG A:SER244 2.4 8.6 1.0 CG A:ASN240 3.0 7.2 1.0 CD A:GLU248 3.2 14.5 1.0 P2 A:POP401 3.2 11.8 1.0 P1 A:POP401 3.2 10.7 1.0 ND2 A:ASN240 3.3 7.5 1.0 O A:POP401 3.3 12.5 1.0 CB A:SER244 3.4 9.7 1.0 OE1 A:GLU248 3.6 13.8 1.0 NH2 A:ARG194 3.8 10.8 1.0 O A:HOH600 3.8 14.5 1.0 O6 A:POP401 4.0 11.7 1.0 O A:HOH554 4.0 8.9 1.0 O A:ASN240 4.0 12.5 1.0 O2 A:POP401 4.2 8.6 1.0 O3 A:POP401 4.2 10.5 1.0 NZ A:LYS247 4.4 13.4 0.1 O5 A:POP401 4.4 8.1 1.0 C A:ASN240 4.4 9.4 1.0 CB A:ASN240 4.4 8.3 1.0 CG A:GLU248 4.4 12.5 1.0 OD1 A:ASP241 4.4 8.0 1.0 N A:ASP241 4.7 7.9 1.0 MG A:MG403 4.7 9.3 1.0 CA A:SER244 4.8 13.4 1.0 CA A:ASP241 4.8 8.4 1.0 CZ A:ARG194 4.8 9.0 1.0 CE A:LYS247 5.0 15.2 0.9

P.N.Blank, G.H.Barrow, D.W.Christianson. Crystal Structure of F95Q Epi-Isozizaene Synthase, An Engineered Sesquiterpene Cyclase That Generates Biofuel Precursors Beta- and Gamma-Curcumene. J.Struct.Biol. V. 207 218 2019.
ISSN: ESSN 1095-8657
PubMed: 31152775
DOI: 10.1016/J.JSB.2019.05.011