Magnesium in PDB 7kjg: F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac

All present enzymatic activity of F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac:
4.2.3.37;

The structure of F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac, PDB code: 7kjg was solved by T.A.Ronnebaum, S.M.Gardner, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.11 / 1.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.620, 46.950, 75.120, 90.00, 97.81, 90.00
R / Rfree (%)	17.7 / 19.7

The binding sites of Magnesium atom in the F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac (pdb code 7kjg). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac, PDB code: 7kjg:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:11.0 occ:1.00 O A:HOH502 2.0 13.7 1.0 O A:HOH511 2.0 12.7 1.0 O A:HOH525 2.1 12.0 1.0 O2 A:POP404 2.1 9.1 1.0 OD1 A:ASP99 2.1 11.1 1.0 O A:HOH541 2.2 12.1 1.0 CG A:ASP99 3.1 9.8 1.0 MG A:MG403 3.2 10.8 1.0 P1 A:POP404 3.3 9.0 1.0 OD2 A:ASP99 3.4 9.9 1.0 O3 A:POP404 3.6 9.9 1.0 OH A:TYR172 3.8 17.2 1.0 OE1 A:GLU175 3.9 18.7 1.0 O A:HOH592 3.9 12.8 1.0 O A:HOH565 4.2 13.6 1.0 CZ A:TYR172 4.2 15.1 1.0 OE2 A:GLU175 4.2 13.6 1.0 O1 A:POP404 4.2 9.7 1.0 O A:HOH537 4.2 11.7 1.0 CE2 A:TYR172 4.4 15.7 1.0 O A:POP404 4.5 8.8 1.0 CB A:ASP99 4.5 9.7 1.0 CD A:GLU175 4.5 13.8 1.0 OE1 A:GLU253 4.6 16.1 1.0 O A:HOH648 4.6 16.6 1.0 O A:HOH579 4.7 12.2 1.0 C7 A:BTM406 4.8 21.9 1.0 O6 A:POP404 4.8 10.2 1.0 CE1 A:TYR172 5.0 13.7 1.0

Magnesium binding site 2 out of 3 in the F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:8.5 occ:1.00 OE2 A:GLU248 2.0 12.3 1.0 O4 A:POP404 2.1 10.1 1.0 O1 A:POP404 2.1 9.7 1.0 OD1 A:ASN240 2.1 10.1 1.0 O A:HOH531 2.1 11.1 1.0 OG A:SER244 2.3 10.3 1.0 CD A:GLU248 3.0 12.1 1.0 CG A:ASN240 3.1 9.3 1.0 P2 A:POP404 3.2 9.0 1.0 CB A:SER244 3.2 9.6 1.0 P1 A:POP404 3.3 9.0 1.0 O A:POP404 3.4 8.8 1.0 ND2 A:ASN240 3.4 9.7 1.0 OE1 A:GLU248 3.4 12.3 1.0 O A:HOH565 3.8 13.6 1.0 NH2 A:ARG194 3.9 9.0 1.0 O6 A:POP404 4.0 10.2 1.0 O A:HOH537 4.0 11.7 1.0 O A:ASN240 4.1 9.0 1.0 O2 A:POP404 4.2 9.1 1.0 CG A:GLU248 4.3 11.9 1.0 O3 A:POP404 4.3 9.9 1.0 C A:ASN240 4.4 8.2 1.0 OD1 A:ASP241 4.4 10.2 1.0 O5 A:POP404 4.4 9.8 1.0 CB A:ASN240 4.4 8.7 1.0 CA A:SER244 4.6 10.5 1.0 N A:ASP241 4.7 8.4 1.0 MG A:MG403 4.8 10.8 1.0 CA A:ASP241 4.8 9.2 1.0 CZ A:ARG194 4.9 9.1 1.0

Magnesium binding site 3 out of 3 in the F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Btac within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:10.8 occ:1.00 O A:HOH579 2.0 12.2 1.0 OD2 A:ASP99 2.0 9.9 1.0 O2 A:POP404 2.0 9.1 1.0 O6 A:POP404 2.1 10.2 1.0 O A:HOH537 2.1 11.7 1.0 O A:HOH541 2.2 12.1 1.0 CG A:ASP99 3.0 9.8 1.0 MG A:MG401 3.2 11.0 1.0 P1 A:POP404 3.2 9.0 1.0 P2 A:POP404 3.3 9.0 1.0 OD1 A:ASP99 3.3 11.1 1.0 O A:POP404 3.4 8.8 1.0 O1 A:POP404 3.8 9.7 1.0 NZ A:LYS247 3.9 16.5 1.0 NH2 A:ARG338 3.9 10.6 1.0 O A:HOH555 3.9 13.7 1.0 O4 A:POP404 4.1 10.1 1.0 O A:HOH592 4.2 12.8 1.0 O A:HOH511 4.2 12.7 1.0 OE1 A:GLU253 4.2 16.1 1.0 OE2 A:GLU248 4.3 12.3 1.0 CB A:ASP99 4.4 9.7 1.0 O A:HOH565 4.4 13.6 1.0 O5 A:POP404 4.4 9.8 1.0 O3 A:POP404 4.5 9.9 1.0 O A:HOH553 4.6 14.3 1.0 C7 A:BTM406 4.7 21.9 1.0 O A:HOH525 4.7 12.0 1.0 O A:HOH502 4.8 13.7 1.0 MG A:MG402 4.8 8.5 1.0 O A:HOH651 4.8 14.3 1.0

T.A.Ronnebaum, S.M.Gardner, D.W.Christianson. An Aromatic Cluster in the Active Site of Epi -Isozizaene Synthase Is An Electrostatic Toggle For Divergent Terpene Cyclization Pathways. Biochemistry 2020.
ISSN: ISSN 0006-2960
PubMed: 33270439
DOI: 10.1021/ACS.BIOCHEM.0C00876