Magnesium in PDB 8su2: F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate

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

The structure of F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate, PDB code: 8su2 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)	51.04 / 1.33
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.546, 46.841, 75.17, 90, 98.07, 90
R / Rfree (%)	16 / 17.2

The binding sites of Magnesium atom in the F96H Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate (pdb code 8su2). 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 Risedronate, PDB code: 8su2:
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 Risedronate


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 Risedronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:10.0 occ:1.00 O A:HOH562 2.0 10.6 1.0 OE2 A:GLU248 2.0 11.2 1.0 O17 A:RIS403 2.1 9.7 0.9 O11 A:RIS403 2.1 10.4 0.9 OD1 A:ASN240 2.1 10.1 1.0 OG A:SER244 2.3 10.7 1.0 CD A:GLU248 3.0 11.3 1.0 CG A:ASN240 3.1 9.4 1.0 P9 A:RIS403 3.3 9.8 0.9 CB A:SER244 3.3 11.3 1.0 P14 A:RIS403 3.4 9.9 0.9 OE1 A:GLU248 3.4 11.8 1.0 ND2 A:ASN240 3.5 11.2 1.0 C8 A:RIS403 3.7 9.6 0.9 O13 A:RIS403 3.7 10.8 0.9 O A:HOH551 3.8 15.6 1.0 NH2 A:ARG194 3.9 10.8 1.0 O A:HOH533 4.0 12.3 1.0 O12 A:RIS403 4.0 10.6 0.9 O A:ASN240 4.1 10.5 1.0 O16 A:RIS403 4.2 10.9 0.9 CG A:GLU248 4.3 11.2 1.0 OD1 A:ASP241 4.4 10.6 1.0 O15 A:RIS403 4.4 9.7 0.9 C A:ASN240 4.5 9.2 1.0 CB A:ASN240 4.5 9.7 1.0 O10 A:RIS403 4.5 10.1 0.9 CA A:SER244 4.7 11.9 1.0 N A:ASP241 4.8 10.0 1.0 MG A:MG405 4.8 10.2 0.9 CA A:ASP241 4.8 10.3 1.0 CZ A:ARG194 4.9 10.6 1.0

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


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 Risedronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg405 b:10.2 occ:0.89 O A:HOH633 2.1 12.7 1.0 OD2 A:ASP99 2.1 10.6 1.0 O12 A:RIS403 2.1 10.6 0.9 O16 A:RIS403 2.1 10.9 0.9 O A:HOH533 2.1 12.3 1.0 O A:HOH584 2.2 13.2 1.0 CG A:ASP99 3.0 9.5 1.0 MG A:MG406 3.2 11.0 0.9 P14 A:RIS403 3.3 9.9 0.9 OD1 A:ASP99 3.3 12.9 1.0 P9 A:RIS403 3.3 9.8 0.9 C8 A:RIS403 3.7 9.6 0.9 NZ A:LYS247 3.8 14.7 1.0 O17 A:RIS403 3.8 9.7 0.9 C7 A:RIS403 4.0 11.0 0.9 NH2 A:ARG338 4.0 12.1 1.0 O A:HOH606 4.0 14.7 1.0 O11 A:RIS403 4.1 10.4 0.9 O A:HOH549 4.2 13.0 1.0 OE1 A:GLU253 4.2 17.9 1.0 O A:HOH611 4.2 13.5 1.0 OE2 A:GLU248 4.3 11.2 1.0 CB A:ASP99 4.4 10.2 1.0 O10 A:RIS403 4.5 10.1 0.9 O A:HOH551 4.5 15.6 1.0 O15 A:RIS403 4.5 9.7 0.9 O A:HOH573 4.6 16.0 1.0 O A:HOH519 4.8 13.2 1.0 O A:HOH502 4.8 14.8 1.0 MG A:MG404 4.8 10.0 1.0 O A:HOH679 4.8 15.5 1.0

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


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 Risedronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg406 b:11.0 occ:0.90 O A:HOH502 2.0 14.8 1.0 O A:HOH519 2.1 13.2 1.0 O A:HOH549 2.1 13.0 1.0 O A:HOH584 2.1 13.2 1.0 OD1 A:ASP99 2.1 12.9 1.0 O16 A:RIS403 2.1 10.9 0.9 CG A:ASP99 3.1 9.5 1.0 MG A:MG405 3.2 10.2 0.9 P14 A:RIS403 3.3 9.9 0.9 OD2 A:ASP99 3.4 10.6 1.0 O15 A:RIS403 3.5 9.7 0.9 OH A:TYR172 3.9 16.4 1.0 O A:HOH611 3.9 13.5 1.0 OE1 A:GLU175 4.0 20.3 1.0 O A:HOH551 4.1 15.6 1.0 O A:HOH533 4.2 12.3 1.0 OE2 A:GLU175 4.2 13.0 1.0 O17 A:RIS403 4.2 9.7 0.9 CZ A:TYR172 4.2 13.4 1.0 O A:HOH672 4.4 19.1 1.0 OE1 A:GLU253 4.4 17.9 1.0 CB A:ASP99 4.4 10.2 1.0 CE2 A:TYR172 4.4 18.4 1.0 C1 A:RIS403 4.5 13.4 0.9 CD A:GLU175 4.5 14.6 1.0 C8 A:RIS403 4.7 9.6 0.9 C7 A:RIS403 4.7 11.0 0.9 O A:HOH633 4.8 12.7 1.0 O12 A:RIS403 4.8 10.6 0.9

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