Magnesium in PDB 7oc5: Alpha-Humulene Synthase ASR6 From Sarocladium Schorii

All present enzymatic activity of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii:
4.2.3.104;

The structure of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii, PDB code: 7oc5 was solved by C.Schotte, P.Lukat, A.Deuschmann, W.Blankenfeldt, R.J.Cox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.39 / 2.01
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	121.574, 55.704, 112.045, 90, 96.58, 90
R / Rfree (%)	16.3 / 20

The structure of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii (pdb code 7oc5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii, PDB code: 7oc5:

Magnesium binding site 1 out of 1 in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:59.0 occ:1.00 O A:HOH718 1.9 42.8 1.0 O A:HOH632 2.3 46.7 1.0 O A:HOH601 2.3 43.6 1.0 OE1 A:GLN167 3.7 42.0 1.0 OD2 A:ASP110 3.9 71.8 1.0 HG22 A:THR115 4.0 61.2 1.0 HB3 A:LYS220 4.1 35.5 1.0 O A:HOH772 4.2 46.5 1.0 HG21 A:THR115 4.3 61.2 1.0 HB3 A:ASP110 4.3 71.7 1.0 O A:LYS220 4.4 31.8 1.0 CG2 A:THR115 4.6 51.0 1.0 HB2 A:ASP110 4.8 71.7 1.0 CG A:ASP110 4.8 73.0 1.0 CB A:ASP110 4.8 59.7 1.0 CD A:GLN167 4.9 42.3 1.0

C.Schotte, P.Lukat, A.Deuschmann, W.Blankenfeldt, R.J.Cox. Understanding and Engineering the Stereoselectivity of Humulene Synthase. Angew.Chem.Int.Ed.Engl. 2021.
ISSN: ESSN 1521-3773
PubMed: 34180566
DOI: 10.1002/ANIE.202106718