Magnesium in PDB 8su1: F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate

All present enzymatic activity of F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate:
4.2.3.37;

The structure of F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate, PDB code: 8su1 was solved by S.A.Eaton, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.78 / 1.37
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.682, 46.984, 75.537, 90, 98.14, 90
R / Rfree (%)	15.9 / 17

The binding sites of Magnesium atom in the F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate (pdb code 8su1). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate, PDB code: 8su1:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:10.0 occ:0.89 O A:HOH522 2.1 12.9 1.0 OD2 A:ASP99 2.1 11.3 1.0 O A:HOH640 2.1 13.5 1.0 O12 A:210405 2.1 9.9 1.0 O2 A:210405 2.1 9.9 1.0 O A:HOH589 2.2 13.3 1.0 CG A:ASP99 3.1 12.3 1.0 MG A:MG403 3.2 11.6 0.9 P1 A:210405 3.3 10.2 1.0 OD1 A:ASP99 3.3 13.5 1.0 P8 A:210405 3.4 9.4 1.0 C7 A:210405 3.6 9.1 1.0 NZ A:LYS247 3.8 15.0 1.0 O5 A:210405 3.9 9.7 1.0 NH2 A:ARG338 3.9 14.0 1.0 C16 A:210405 3.9 12.8 1.0 O A:HOH617 4.0 15.6 1.0 O9 A:210405 4.1 10.2 1.0 OE1 A:GLU253 4.2 17.5 1.0 O A:HOH561 4.2 14.3 1.0 O A:HOH628 4.2 14.1 1.0 OE2 A:GLU248 4.3 11.7 1.0 CB A:ASP99 4.4 10.3 1.0 O10 A:210405 4.5 9.1 1.0 O A:HOH532 4.5 15.5 1.0 O A:HOH567 4.5 16.0 1.0 O3 A:210405 4.5 10.9 1.0 MG A:MG404 4.8 8.4 1.0 O A:HOH636 4.8 16.4 1.0 O A:HOH501 4.8 15.3 1.0 O A:HOH523 4.9 14.0 1.0

Magnesium binding site 2 out of 3 in the F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:11.6 occ:0.90 O A:HOH561 2.0 14.3 1.0 O A:HOH501 2.1 15.3 1.0 OD1 A:ASP99 2.1 13.5 1.0 O A:HOH589 2.1 13.3 1.0 O2 A:210405 2.2 9.9 1.0 O A:HOH523 2.2 14.0 1.0 CG A:ASP99 3.1 12.3 1.0 MG A:MG402 3.2 10.0 0.9 P1 A:210405 3.4 10.2 1.0 OD2 A:ASP99 3.4 11.3 1.0 O3 A:210405 3.5 10.9 1.0 O A:HOH628 3.8 14.1 1.0 OH A:TYR172 3.9 17.0 1.0 OE1 A:GLU175 4.1 22.0 1.0 O A:HOH522 4.1 12.9 1.0 O A:HOH567 4.2 16.0 1.0 OE2 A:GLU175 4.2 13.8 1.0 O5 A:210405 4.2 9.7 1.0 CZ A:TYR172 4.3 12.9 1.0 CE2 A:TYR172 4.4 16.1 1.0 OE1 A:GLU253 4.4 17.5 1.0 O A:HOH669 4.4 19.3 1.0 CB A:ASP99 4.5 10.3 1.0 CD A:GLU175 4.6 14.2 1.0 C7 A:210405 4.7 9.1 1.0 C16 A:210405 4.7 12.8 1.0 O A:HOH640 4.8 13.5 1.0 O12 A:210405 4.9 9.9 1.0 C19 A:210405 5.0 15.3 1.0

Magnesium binding site 3 out of 3 in the F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:8.4 occ:1.00 O9 A:210405 2.1 10.2 1.0 O5 A:210405 2.1 9.7 1.0 OE2 A:GLU248 2.1 11.7 1.0 O A:HOH534 2.1 10.8 1.0 OD1 A:ASN240 2.1 10.2 1.0 OG A:SER244 2.4 10.7 1.0 CD A:GLU248 3.1 11.5 1.0 CG A:ASN240 3.1 8.8 1.0 P8 A:210405 3.3 9.4 1.0 P1 A:210405 3.3 10.2 1.0 CB A:SER244 3.3 10.8 1.0 ND2 A:ASN240 3.4 11.3 1.0 OE1 A:GLU248 3.5 11.8 1.0 C7 A:210405 3.6 9.1 1.0 O14 A:210405 3.7 11.6 1.0 O A:HOH567 3.8 16.0 1.0 NH2 A:ARG194 3.8 10.7 1.0 O A:HOH522 3.9 12.9 1.0 O12 A:210405 3.9 9.9 1.0 O2 A:210405 4.1 9.9 1.0 O A:ASN240 4.2 10.0 1.0 CG A:GLU248 4.3 12.2 1.0 OD1 A:ASP241 4.4 10.7 1.0 O3 A:210405 4.4 10.9 1.0 CB A:ASN240 4.4 8.8 1.0 O10 A:210405 4.5 9.1 1.0 C A:ASN240 4.5 9.9 1.0 CA A:SER244 4.8 11.4 1.0 MG A:MG402 4.8 10.0 0.9 N A:ASP241 4.8 10.2 1.0 CA A:ASP241 4.9 9.3 1.0 CZ A:ARG194 4.9 10.4 1.0

S.A.Eaton, D.W.Christianson. Reprogramming the Cyclization Cascade of Epi-Isozizaene Synthase to Generate Alternative Terpene Products. Biochemistry 2023.
ISSN: ISSN 0006-2960
PubMed: 37449555
DOI: 10.1021/ACS.BIOCHEM.3C00247