Magnesium in PDB 7kj8: Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate

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

The structure of Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate, PDB code: 7kj8 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)	52.18 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.540, 46.890, 75.470, 90.00, 96.69, 90.00
R / Rfree (%)	18.5 / 22.9

The binding sites of Magnesium atom in the Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate (pdb code 7kj8). 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 Pamidronate, PDB code: 7kj8:
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 Pamidronate


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 Pamidronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:21.8 occ:1.00 O9 A:210405 2.0 16.7 1.0 O5 A:210405 2.0 17.1 1.0 OE2 A:GLU248 2.1 22.2 1.0 OD1 A:ASN240 2.1 18.3 1.0 O A:HOH508 2.2 22.6 1.0 OG A:SER244 2.4 23.2 1.0 CD A:GLU248 3.0 22.0 1.0 CG A:ASN240 3.1 20.1 1.0 P1 A:210405 3.2 22.6 1.0 P8 A:210405 3.3 17.9 1.0 CB A:SER244 3.3 23.5 1.0 ND2 A:ASN240 3.5 19.5 1.0 OE1 A:GLU248 3.5 22.7 1.0 C7 A:210405 3.6 18.6 1.0 O14 A:210405 3.7 22.9 1.0 O A:HOH570 3.8 24.3 1.0 NH2 A:ARG194 3.8 19.8 1.0 O2 A:210405 3.9 23.6 1.0 O A:HOH521 4.0 21.8 1.0 O10 A:210405 4.2 19.4 1.0 CG A:GLU248 4.2 23.1 1.0 O A:ASN240 4.2 16.3 1.0 O12 A:210405 4.4 18.4 1.0 O3 A:210405 4.4 18.4 1.0 OD1 A:ASP241 4.4 16.7 1.0 C A:ASN240 4.5 16.3 1.0 CB A:ASN240 4.5 18.8 1.0 NZ A:LYS247 4.7 33.4 1.0 MG A:MG402 4.7 23.8 1.0 CA A:SER244 4.8 23.7 1.0 N A:ASP241 4.8 17.4 1.0 CZ A:ARG194 4.9 18.2 1.0 CA A:ASP241 4.9 18.2 1.0

Magnesium binding site 2 out of 3 in the Wild-Type 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 Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:23.8 occ:1.00 O A:HOH562 2.0 22.2 1.0 O2 A:210405 2.1 23.6 1.0 O10 A:210405 2.1 19.4 1.0 OD2 A:ASP99 2.1 19.8 1.0 O A:HOH521 2.2 21.8 1.0 O A:HOH565 2.3 18.6 1.0 CG A:ASP99 3.1 20.5 1.0 MG A:MG403 3.2 19.5 1.0 P8 A:210405 3.3 17.9 1.0 P1 A:210405 3.3 22.6 1.0 OD1 A:ASP99 3.4 18.4 1.0 C7 A:210405 3.6 18.6 1.0 C16 A:210405 3.8 18.6 1.0 NH2 A:ARG338 3.8 17.6 1.0 O9 A:210405 3.8 16.7 1.0 NZ A:LYS247 3.9 33.4 1.0 O5 A:210405 4.1 17.1 1.0 O A:HOH568 4.1 24.2 1.0 OE2 A:GLU248 4.2 22.2 1.0 OE1 A:GLU253 4.3 27.5 1.0 O A:HOH583 4.3 23.3 1.0 O A:HOH576 4.3 19.6 1.0 O3 A:210405 4.5 18.4 1.0 O A:HOH525 4.5 25.9 1.0 CB A:ASP99 4.5 15.4 1.0 O12 A:210405 4.5 18.4 1.0 O A:HOH570 4.6 24.3 1.0 O A:HOH619 4.7 30.1 1.0 MG A:MG401 4.7 21.8 1.0 O A:HOH545 4.8 16.3 1.0 CE A:LYS247 4.9 33.4 1.0 CZ A:ARG338 5.0 25.8 1.0 O A:HOH610 5.0 24.9 1.0 O14 A:210405 5.0 22.9 1.0

Magnesium binding site 3 out of 3 in the Wild-Type 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 Wild-Type Epi-Isozizaene Synthase: Complex with 3 MG2+ and Pamidronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:19.5 occ:1.00 O A:HOH545 2.0 16.3 1.0 O A:HOH565 2.1 18.6 1.0 O10 A:210405 2.1 19.4 1.0 OD1 A:ASP99 2.2 18.4 1.0 O A:HOH576 2.2 19.6 1.0 O A:HOH501 2.2 18.2 1.0 CG A:ASP99 3.2 20.5 1.0 MG A:MG402 3.2 23.8 1.0 P8 A:210405 3.3 17.9 1.0 OD2 A:ASP99 3.5 19.8 1.0 O12 A:210405 3.5 18.4 1.0 O A:HOH583 3.7 23.3 1.0 OE1 A:GLU175 3.8 26.4 1.0 OH A:TYR172 3.9 25.5 1.0 O A:HOH563 4.1 23.2 1.0 O A:HOH570 4.1 24.3 1.0 O A:HOH521 4.2 21.8 1.0 CE2 A:TYR172 4.2 22.3 1.0 CZ A:TYR172 4.2 19.1 1.0 O9 A:210405 4.3 16.7 1.0 OE2 A:GLU175 4.3 20.2 1.0 CD A:GLU175 4.5 23.8 1.0 CB A:ASP99 4.5 15.4 1.0 C16 A:210405 4.5 18.6 1.0 OE1 A:GLU253 4.5 27.5 1.0 C7 A:210405 4.7 18.6 1.0 O A:HOH562 4.7 22.2 1.0 ND1 A:HIS102 4.9 19.3 1.0 O2 A:210405 4.9 23.6 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