Magnesium in PDB 7kj9: Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate

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

The structure of Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate, PDB code: 7kj9 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)	75.05 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.980, 47.030, 75.470, 90.00, 96.06, 90.00
R / Rfree (%)	21.8 / 28.1

The binding sites of Magnesium atom in the Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate (pdb code 7kj9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate, PDB code: 7kj9:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Wild-Type 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 Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:16.8 occ:1.00 O11 A:RIS405 1.8 15.9 1.0 OE2 A:GLU248 2.0 22.6 1.0 O17 A:RIS405 2.1 12.1 1.0 OD1 A:ASN240 2.2 18.3 1.0 O A:HOH513 2.4 14.8 1.0 OG A:SER244 2.9 16.1 1.0 P9 A:RIS405 2.9 22.6 1.0 P14 A:RIS405 3.1 11.5 1.0 CD A:GLU248 3.1 15.7 1.0 CG A:ASN240 3.2 11.7 1.0 C8 A:RIS405 3.3 13.9 1.0 O13 A:RIS405 3.4 17.6 1.0 O12 A:RIS405 3.5 17.6 1.0 CB A:SER244 3.5 10.8 1.0 OE1 A:GLU248 3.5 16.5 1.0 ND2 A:ASN240 3.6 13.9 1.0 NH2 A:ARG194 3.6 18.4 1.0 O A:HOH540 3.6 21.8 1.0 O15 A:RIS405 3.7 17.6 1.0 O A:HOH533 3.8 11.0 1.0 O10 A:RIS405 4.2 14.6 1.0 CG A:GLU248 4.3 13.8 1.0 OD1 A:ASP241 4.3 12.0 1.0 O16 A:RIS405 4.4 12.0 1.0 O A:ASN240 4.5 12.4 1.0 CB A:ASN240 4.6 10.5 1.0 CZ A:ARG194 4.6 19.5 1.0 C A:ASN240 4.7 10.1 1.0 C7 A:RIS405 4.8 12.6 1.0 NH1 A:ARG194 4.8 20.8 1.0 MG A:MG402 4.8 23.9 1.0

Magnesium binding site 2 out of 3 in the Wild-Type 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 Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:23.9 occ:1.00 OD2 A:ASP99 1.9 16.9 1.0 O A:HOH555 2.1 13.5 1.0 O15 A:RIS405 2.2 17.6 1.0 O A:HOH526 2.3 17.0 1.0 O12 A:RIS405 2.3 17.6 1.0 O A:HOH533 2.3 11.0 1.0 CG A:ASP99 2.9 18.3 1.0 OD1 A:ASP99 3.2 18.0 1.0 MG A:MG403 3.3 13.2 1.0 P14 A:RIS405 3.6 11.5 1.0 P9 A:RIS405 3.6 22.6 1.0 NZ A:LYS247 3.8 14.9 1.0 NH2 A:ARG338 3.8 12.8 1.0 O A:HOH541 3.8 17.8 1.0 C8 A:RIS405 3.9 13.9 1.0 C7 A:RIS405 4.0 12.6 1.0 CB A:ASP99 4.2 12.2 1.0 O A:HOH547 4.3 18.7 1.0 O17 A:RIS405 4.4 12.1 1.0 OE1 A:GLU253 4.4 23.9 1.0 OE2 A:GLU248 4.4 22.6 1.0 O11 A:RIS405 4.4 15.9 1.0 O A:HOH507 4.5 17.0 1.0 O16 A:RIS405 4.6 12.0 1.0 O10 A:RIS405 4.6 14.6 1.0 MG A:MG401 4.8 16.8 1.0 O A:HOH501 4.8 14.0 1.0 O A:ASP99 4.9 15.2 1.0 O A:HOH540 4.9 21.8 1.0 CE A:LYS247 4.9 19.2 1.0 O A:HOH514 5.0 9.8 1.0

Magnesium binding site 3 out of 3 in the Wild-Type 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 Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:13.2 occ:1.00 O A:HOH526 2.0 17.0 1.0 O A:HOH514 2.0 9.8 1.0 O A:HOH547 2.1 18.7 1.0 O12 A:RIS405 2.2 17.6 1.0 O A:HOH501 2.3 14.0 1.0 OD1 A:ASP99 2.3 18.0 1.0 O10 A:RIS405 3.0 14.6 1.0 P9 A:RIS405 3.1 22.6 1.0 MG A:MG402 3.3 23.9 1.0 CG A:ASP99 3.3 18.3 1.0 OD2 A:ASP99 3.6 16.9 1.0 OH A:TYR172 3.8 9.1 1.0 O A:HOH540 3.9 21.8 1.0 OE1 A:GLU175 3.9 25.4 1.0 O A:HOH541 4.1 17.8 1.0 O A:HOH533 4.1 11.0 1.0 O11 A:RIS405 4.1 15.9 1.0 CZ A:TYR172 4.2 15.2 1.0 OE2 A:GLU175 4.3 27.2 1.0 C1 A:RIS405 4.3 13.4 1.0 C7 A:RIS405 4.5 12.6 1.0 C8 A:RIS405 4.5 13.9 1.0 CD A:GLU175 4.6 24.6 1.0 CE2 A:TYR172 4.6 13.1 1.0 CB A:ASP99 4.6 12.2 1.0 NH1 A:ARG194 4.7 20.8 1.0 O15 A:RIS405 4.8 17.6 1.0 C2 A:RIS405 4.8 10.8 1.0 OE1 A:GLU253 4.9 23.9 1.0 CE1 A:TYR172 4.9 10.7 1.0 O A:HOH555 5.0 13.5 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