Magnesium in PDB 7kje: F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate

All present enzymatic activity of F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate:
4.2.3.37;

The structure of F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate, PDB code: 7kje was solved by T.A.Ronnebaum, S.Gardner, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.34 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.680, 76.230, 108.310, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21

The binding sites of Magnesium atom in the F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate (pdb code 7kje). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate, PDB code: 7kje:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:17.9 occ:0.60 ND2 A:ASN240 2.0 18.7 1.0 OE2 A:GLU248 2.0 17.2 0.5 OAN A:NRD405 2.1 23.5 0.6 O A:HOH502 2.1 29.4 1.0 OAL A:NRD405 2.1 25.1 0.6 OG A:SER244 2.6 21.4 0.5 CG A:ASN240 3.1 24.2 1.0 CD A:GLU248 3.1 24.1 0.5 PAM A:NRD405 3.3 19.9 0.6 PAI A:NRD405 3.4 21.9 0.6 CB A:SER244 3.4 20.6 0.5 OD1 A:ASN240 3.4 29.0 1.0 OE1 A:GLU248 3.6 19.0 0.5 NH2 A:ARG194 3.6 19.6 0.3 O A:HOH521 3.7 32.0 1.0 CAG A:NRD405 3.8 19.6 0.6 OAO A:NRD405 3.8 20.0 0.6 OE1 A:GLU248 3.9 26.9 0.5 NH2 A:ARG194 4.0 20.7 0.7 OD1 A:ASP241 4.0 19.8 1.0 O A:HOH511 4.0 30.6 1.0 CAF A:NRD405 4.1 20.7 0.6 NH1 A:ARG194 4.1 13.0 0.3 OAK A:NRD405 4.2 25.1 0.6 CZ A:ARG194 4.2 15.1 0.3 O A:ASN240 4.3 18.7 1.0 CG A:GLU248 4.4 26.4 0.5 CB A:ASN240 4.4 14.3 1.0 OAJ A:NRD405 4.4 23.9 0.6 O A:HOH599 4.4 42.1 1.0 OAP A:NRD405 4.5 22.8 0.6 C A:ASN240 4.5 17.2 1.0 CB A:SER244 4.7 21.9 0.5 MG A:MG403 4.8 18.4 0.5 N A:ASP241 4.8 16.3 1.0 CD A:GLU248 4.8 27.6 0.5 CA A:SER244 4.8 21.1 0.5 OE2 A:GLU248 4.9 27.4 0.5 OG A:SER244 4.9 29.8 0.5 CA A:ASP241 5.0 14.6 1.0

Magnesium binding site 2 out of 3 in the F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:17.7 occ:0.45 OAJ A:NRD405 2.0 23.9 0.6 O A:HOH565 2.0 27.5 1.0 O A:HOH504 2.0 32.1 1.0 O A:HOH569 2.1 30.3 1.0 O A:HOH527 2.2 31.9 1.0 OD1 A:ASP99 2.6 28.2 1.0 MG A:MG403 3.2 18.4 0.5 PAI A:NRD405 3.4 21.9 0.6 OE2 A:GLU175 3.5 18.9 0.7 OE1 A:GLU175 3.6 19.4 0.7 CG A:ASP99 3.6 30.5 1.0 OD2 A:ASP99 3.7 29.9 1.0 OE1 A:GLU175 3.7 19.3 0.3 OAK A:NRD405 3.8 25.1 0.6 CD A:GLU175 3.9 22.3 0.7 OH A:TYR172 4.0 21.4 1.0 O A:HOH521 4.0 32.0 1.0 OE2 A:GLU175 4.1 18.1 0.3 OAL A:NRD405 4.2 25.1 0.6 O A:HOH511 4.3 30.6 1.0 CD A:GLU175 4.3 18.9 0.3 OE1 A:GLU253 4.3 29.3 0.4 NH1 A:ARG194 4.4 15.4 0.7 CZ A:TYR172 4.4 17.2 1.0 OE2 A:GLU253 4.4 32.8 0.4 OAH A:NRD405 4.4 21.0 0.6 CE2 A:TYR172 4.5 21.3 1.0 CAG A:NRD405 4.6 19.6 0.6 O A:HOH505 4.7 27.8 1.0 CD A:GLU253 4.8 29.4 0.4 OD1 A:ASP103 4.8 30.4 1.0 NH2 A:ARG194 4.8 20.7 0.7 ND1 A:HIS102 4.9 17.1 1.0 OAO A:NRD405 4.9 20.0 0.6 CB A:ASP99 5.0 20.7 1.0 CZ A:ARG194 5.0 12.4 0.7

Magnesium binding site 3 out of 3 in the F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of F96S Epi-Isozizaene Synthase: Complex with 3 MG2+ and Neridronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:18.4 occ:0.52 O A:HOH505 2.0 27.8 1.0 O A:HOH511 2.1 30.6 1.0 OAO A:NRD405 2.2 20.0 0.6 O A:HOH527 2.2 31.9 1.0 OAJ A:NRD405 2.4 23.9 0.6 OD2 A:ASP99 2.6 29.9 1.0 MG A:MG402 3.2 17.7 0.5 PAI A:NRD405 3.3 21.9 0.6 PAM A:NRD405 3.4 19.9 0.6 CG A:ASP99 3.5 30.5 1.0 OAH A:NRD405 3.6 21.0 0.6 O A:HOH508 3.6 32.7 1.0 OE1 A:GLU253 3.6 29.3 0.4 OAL A:NRD405 3.6 25.1 0.6 CAG A:NRD405 3.7 19.6 0.6 OD1 A:ASP99 3.7 28.2 1.0 OD2 A:ASP103 4.0 31.8 1.0 O A:HOH569 4.1 30.3 1.0 OAN A:NRD405 4.2 23.5 0.6 O A:HOH521 4.3 32.0 1.0 OD1 A:ASP103 4.4 30.4 1.0 OE2 A:GLU248 4.4 17.2 0.5 OAP A:NRD405 4.5 22.8 0.6 CG A:ASP103 4.6 27.7 1.0 OAK A:NRD405 4.7 25.1 0.6 CD A:GLU253 4.7 29.4 0.4 O A:HOH565 4.8 27.5 1.0 MG A:MG401 4.8 17.9 0.6 O A:HOH504 4.9 32.1 1.0 CB A:ASP99 4.9 20.7 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