Magnesium in PDB 7kjd: F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate

All present enzymatic activity of F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate:
4.2.3.37;

The structure of F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate, PDB code: 7kjd 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)	52.50 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.820, 47.080, 75.410, 90.00, 96.31, 90.00
R / Rfree (%)	21.5 / 24.6

The binding sites of Magnesium atom in the F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate (pdb code 7kjd). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate, PDB code: 7kjd:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the F96M 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 F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:17.0 occ:1.00 O11 A:RIS405 2.0 18.0 1.0 O17 A:RIS405 2.0 17.0 1.0 OD1 A:ASN240 2.0 15.5 1.0 OE2 A:GLU248 2.0 21.0 1.0 O A:HOH534 2.1 17.1 1.0 OG A:SER244 2.4 17.7 1.0 CG A:ASN240 3.0 16.3 1.0 CD A:GLU248 3.1 21.2 1.0 P14 A:RIS405 3.2 16.2 1.0 P9 A:RIS405 3.3 14.8 1.0 CB A:SER244 3.3 17.5 1.0 ND2 A:ASN240 3.4 16.1 1.0 OE1 A:GLU248 3.6 21.8 1.0 C8 A:RIS405 3.6 14.7 1.0 O13 A:RIS405 3.6 16.0 1.0 O A:HOH570 3.8 20.6 1.0 NH2 A:ARG194 3.8 16.1 1.0 O15 A:RIS405 3.9 17.7 1.0 O A:HOH589 4.0 19.2 1.0 O A:ASN240 4.2 18.6 1.0 O12 A:RIS405 4.2 17.9 1.0 CG A:GLU248 4.3 22.8 1.0 O10 A:RIS405 4.3 15.0 1.0 CB A:ASN240 4.4 13.2 1.0 OD1 A:ASP241 4.4 16.5 1.0 C A:ASN240 4.4 15.0 1.0 O16 A:RIS405 4.5 15.9 1.0 MG A:MG403 4.7 18.7 1.0 CA A:SER244 4.7 21.3 1.0 N A:ASP241 4.7 15.2 1.0 CZ A:ARG194 4.8 16.1 1.0 CA A:ASP241 4.9 15.0 1.0

Magnesium binding site 2 out of 3 in the F96M 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 F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:15.9 occ:1.00 O A:HOH532 1.9 17.9 1.0 O A:HOH505 2.0 18.6 1.0 O A:HOH546 2.0 18.0 1.0 O A:HOH583 2.1 18.6 1.0 O12 A:RIS405 2.1 17.9 1.0 OD1 A:ASP99 2.2 16.7 1.0 CG A:ASP99 3.2 17.8 1.0 MG A:MG403 3.2 18.7 1.0 P9 A:RIS405 3.3 14.8 1.0 OD2 A:ASP99 3.5 16.5 1.0 O10 A:RIS405 3.5 15.0 1.0 OH A:TYR172 3.8 19.1 1.0 O A:HOH585 3.9 20.9 1.0 OE1 A:GLU175 3.9 22.1 1.0 CZ A:TYR172 4.1 16.1 1.0 O A:HOH570 4.2 20.6 1.0 OE2 A:GLU175 4.2 19.3 1.0 O11 A:RIS405 4.2 18.0 1.0 O A:HOH589 4.3 19.2 1.0 CE2 A:TYR172 4.3 21.6 1.0 C1 A:RIS405 4.4 17.0 1.0 OE1 A:GLU253 4.4 23.1 1.0 O A:HOH597 4.5 23.6 1.0 CD A:GLU175 4.5 20.9 1.0 CB A:ASP99 4.5 16.2 1.0 C8 A:RIS405 4.7 14.7 1.0 C7 A:RIS405 4.7 16.9 1.0 O15 A:RIS405 4.8 17.7 1.0 O A:HOH603 4.8 21.1 1.0 CE1 A:TYR172 4.9 16.8 1.0 ND1 A:HIS102 5.0 17.0 1.0

Magnesium binding site 3 out of 3 in the F96M 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 F96M Epi-Isozizaene Synthase: Complex with 3 MG2+ and Risedronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:18.7 occ:1.00 O A:HOH603 2.0 21.1 1.0 O15 A:RIS405 2.0 17.7 1.0 O12 A:RIS405 2.1 17.9 1.0 O A:HOH589 2.1 19.2 1.0 OD2 A:ASP99 2.1 16.5 1.0 O A:HOH546 2.3 18.0 1.0 CG A:ASP99 3.1 17.8 1.0 MG A:MG402 3.2 15.9 1.0 P9 A:RIS405 3.3 14.8 1.0 P14 A:RIS405 3.3 16.2 1.0 OD1 A:ASP99 3.4 16.7 1.0 C8 A:RIS405 3.7 14.7 1.0 O11 A:RIS405 3.8 18.0 1.0 NZ A:LYS247 3.8 21.8 1.0 O A:HOH627 4.0 22.0 1.0 NH2 A:ARG338 4.0 17.0 1.0 C7 A:RIS405 4.0 16.9 1.0 O17 A:RIS405 4.1 17.0 1.0 O A:HOH583 4.1 18.6 1.0 OE1 A:GLU253 4.2 23.1 1.0 O A:HOH585 4.2 20.9 1.0 OE2 A:GLU248 4.3 21.0 1.0 O16 A:RIS405 4.4 15.9 1.0 CB A:ASP99 4.4 16.2 1.0 O10 A:RIS405 4.5 15.0 1.0 O A:HOH570 4.5 20.6 1.0 O A:HOH524 4.7 24.3 1.0 MG A:MG401 4.7 17.0 1.0 O A:HOH532 4.7 17.9 1.0 O A:HOH550 4.8 24.9 1.0 O A:HOH505 4.8 18.6 1.0 CE A:LYS247 4.8 26.5 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