Magnesium in PDB 6axm: F95Y Epi-Isozizaene Synthase

All present enzymatic activity of F95Y Epi-Isozizaene Synthase:
4.2.3.37;

The structure of F95Y Epi-Isozizaene Synthase, PDB code: 6axm was solved by P.N.Blank, G.H.Barrow, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.74 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.120, 46.830, 75.720, 90.00, 96.89, 90.00
R / Rfree (%)	17 / 21.4

The binding sites of Magnesium atom in the F95Y Epi-Isozizaene Synthase (pdb code 6axm). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F95Y Epi-Isozizaene Synthase, PDB code: 6axm:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the F95Y 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 F95Y Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:14.9 occ:1.00 O A:HOH553 2.0 10.4 1.0 O5 A:POP404 2.0 10.2 1.0 O A:HOH502 2.1 9.6 1.0 OD1 A:ASP99 2.1 7.2 1.0 O A:HOH529 2.2 10.4 1.0 O A:HOH540 2.2 8.0 1.0 CG A:ASP99 3.0 10.0 1.0 MG A:MG402 3.1 14.9 1.0 P2 A:POP404 3.3 9.6 1.0 OD2 A:ASP99 3.3 7.5 1.0 O6 A:POP404 3.6 9.9 1.0 OH A:TYR172 3.6 9.5 1.0 O A:HOH596 3.9 12.8 1.0 OE1 A:GLU175 4.0 16.6 1.0 CZ A:TYR172 4.1 11.8 1.0 O A:HOH535 4.2 14.3 1.0 O4 A:POP404 4.2 7.2 1.0 O A:HOH510 4.2 10.5 1.0 C7 A:BTM405 4.3 24.3 1.0 OE2 A:GLU175 4.3 10.5 1.0 O A:HOH605 4.4 18.6 1.0 OE1 A:GLU253 4.4 16.6 1.0 CB A:ASP99 4.4 7.4 1.0 O A:POP404 4.5 7.4 1.0 CE2 A:TYR172 4.5 11.9 1.0 CD A:GLU175 4.5 15.3 1.0 O A:HOH622 4.8 9.1 1.0 O3 A:POP404 4.8 9.4 1.0 CE1 A:TYR172 4.8 10.6 1.0

Magnesium binding site 2 out of 3 in the F95Y 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 F95Y Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:14.9 occ:1.00 O5 A:POP404 2.0 10.2 1.0 O3 A:POP404 2.1 9.4 1.0 OD2 A:ASP99 2.1 7.5 1.0 O A:HOH622 2.2 9.1 1.0 O A:HOH510 2.2 10.5 1.0 O A:HOH553 2.3 10.4 1.0 CG A:ASP99 3.1 10.0 1.0 MG A:MG401 3.1 14.9 1.0 P2 A:POP404 3.2 9.6 1.0 P1 A:POP404 3.3 8.2 1.0 O A:POP404 3.4 7.4 1.0 OD1 A:ASP99 3.4 7.2 1.0 NZ A:LYS247 3.7 14.4 1.0 O4 A:POP404 3.8 7.2 1.0 O A:HOH606 4.0 15.3 1.0 NH2 A:ARG338 4.0 8.2 1.0 O1 A:POP404 4.1 6.7 1.0 OE2 A:GLU248 4.1 10.7 1.0 OE1 A:GLU253 4.2 16.6 1.0 O A:HOH540 4.2 8.0 1.0 C7 A:BTM405 4.3 24.3 1.0 O A:HOH596 4.3 12.8 1.0 O2 A:POP404 4.4 8.2 1.0 O A:HOH535 4.4 14.3 1.0 CB A:ASP99 4.4 7.4 1.0 O6 A:POP404 4.5 9.9 1.0 O A:HOH515 4.5 13.7 1.0 MG A:MG403 4.7 14.9 1.0 O A:HOH529 4.7 10.4 1.0 O A:HOH630 4.8 17.1 1.0 CE A:LYS247 4.9 16.4 1.0 O A:HOH502 4.9 9.6 1.0

Magnesium binding site 3 out of 3 in the F95Y 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 F95Y Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:14.9 occ:1.00 O4 A:POP404 2.0 7.2 1.0 OE2 A:GLU248 2.1 10.7 1.0 O1 A:POP404 2.1 6.7 1.0 OD1 A:ASN240 2.2 6.7 1.0 O A:HOH521 2.2 8.8 1.0 OG A:SER244 2.4 9.3 1.0 CD A:GLU248 3.1 11.6 1.0 CG A:ASN240 3.1 8.0 1.0 P1 A:POP404 3.2 8.2 1.0 P2 A:POP404 3.2 9.6 1.0 O A:POP404 3.4 7.4 1.0 CB A:SER244 3.4 10.9 1.0 OE1 A:GLU248 3.5 10.4 1.0 ND2 A:ASN240 3.5 10.9 1.0 O A:HOH535 3.8 14.3 1.0 NH2 A:ARG194 3.8 8.8 1.0 O A:HOH510 3.9 10.5 1.0 O3 A:POP404 4.0 9.4 1.0 O5 A:POP404 4.2 10.2 1.0 O A:ASN240 4.2 8.2 1.0 O6 A:POP404 4.3 9.9 1.0 CG A:GLU248 4.3 14.0 1.0 OD1 A:ASP241 4.4 8.5 1.0 C A:ASN240 4.4 8.3 1.0 O2 A:POP404 4.4 8.2 1.0 CB A:ASN240 4.5 6.4 1.0 MG A:MG402 4.7 14.9 1.0 N A:ASP241 4.7 7.7 1.0 CA A:SER244 4.7 13.0 1.0 CA A:ASP241 4.8 9.4 1.0 CZ A:ARG194 4.8 12.4 1.0

P.N.Blank, G.H.Barrow, W.K.W.Chou, L.Duan, D.E.Cane, D.W.Christianson. Substitution of Aromatic Residues with Polar Residues in the Active Site Pocket of Epi-Isozizaene Synthase Leads to the Generation of New Cyclic Sesquiterpenes. Biochemistry V. 56 5798 2017.
ISSN: ISSN 1520-4995
PubMed: 28967743
DOI: 10.1021/ACS.BIOCHEM.7B00895