Zinc 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:

Magnesium

(Mg)

1 atom

The binding sites of Zinc atom in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii (pdb code 7oc5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii, PDB code: 7oc5:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:30.9 occ:1.00 NE2 A:HIS41 2.1 31.2 1.0 SG A:CYS87 2.3 34.1 1.0 SG A:CYS85 2.3 30.2 1.0 SG A:CYS43 2.3 31.4 1.0 HB2 A:CYS87 2.9 42.2 1.0 HB2 A:CYS43 2.9 30.8 1.0 CD2 A:HIS41 3.0 28.9 1.0 HD2 A:HIS41 3.1 34.6 1.0 CE1 A:HIS41 3.1 33.0 1.0 CB A:CYS87 3.2 35.1 1.0 CB A:CYS43 3.2 25.6 1.0 HB2 A:CYS85 3.2 36.8 1.0 H A:CYS87 3.3 43.0 1.0 CB A:CYS85 3.3 30.7 1.0 HA A:CYS85 3.3 35.6 1.0 HE1 A:HIS41 3.4 39.6 1.0 HB3 A:CYS43 3.7 30.8 1.0 HB2 A:SER234 3.7 34.6 1.0 CA A:CYS85 3.8 29.7 1.0 HB3 A:CYS87 3.9 42.2 1.0 H A:CYS43 3.9 33.9 1.0 N A:CYS87 4.0 35.8 1.0 CG A:HIS41 4.2 32.9 1.0 HB3 A:CYS85 4.2 36.8 1.0 HZ A:PHE29 4.2 39.5 1.0 ND1 A:HIS41 4.2 27.7 1.0 CA A:CYS87 4.2 39.5 1.0 OG A:SER234 4.3 34.6 1.0 CB A:SER234 4.3 28.8 1.0 HB3 A:SER234 4.3 34.6 1.0 H A:THR86 4.3 35.7 1.0 HE2 A:PHE29 4.4 42.6 1.0 C A:CYS85 4.5 28.0 1.0 HG A:SER234 4.5 41.5 1.0 CA A:CYS43 4.5 27.9 1.0 N A:THR86 4.5 29.7 1.0 N A:CYS43 4.6 28.2 1.0 HA A:CYS87 4.7 47.5 1.0 CZ A:PHE29 4.8 32.9 1.0 CE2 A:PHE29 5.0 35.5 1.0 HA A:CYS43 5.0 33.5 1.0 HD1 A:HIS41 5.0 33.3 1.0

Zinc binding site 2 out of 2 in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn501 b:27.0 occ:1.00 NE2 B:HIS41 2.0 23.9 1.0 SG B:CYS43 2.3 27.8 1.0 SG B:CYS85 2.3 28.6 1.0 SG B:CYS87 2.3 34.2 1.0 HB2 B:CYS43 2.7 34.6 1.0 HB2 B:CYS87 2.8 38.8 1.0 CD2 B:HIS41 2.9 26.0 1.0 HD2 B:HIS41 3.0 31.1 1.0 HB2 B:CYS85 3.1 36.7 1.0 CB B:CYS43 3.1 28.8 1.0 CE1 B:HIS41 3.1 37.5 1.0 CB B:CYS87 3.2 32.4 1.0 CB B:CYS85 3.2 30.6 1.0 H B:CYS87 3.2 40.9 1.0 HA B:CYS85 3.3 34.9 1.0 HE1 B:HIS41 3.4 45.1 1.0 HB2 B:SER234 3.5 37.6 1.0 HB3 B:CYS43 3.6 34.6 1.0 H B:CYS43 3.7 33.6 1.0 CA B:CYS85 3.8 29.1 1.0 HB3 B:CYS87 3.8 38.8 1.0 OG B:SER234 3.9 34.5 1.0 N B:CYS87 4.0 34.1 1.0 HG B:SER234 4.0 41.5 1.0 HB3 B:CYS85 4.1 36.7 1.0 CG B:HIS41 4.1 27.6 1.0 CB B:SER234 4.1 31.3 1.0 H B:THR86 4.1 31.3 1.0 ND1 B:HIS41 4.2 31.5 1.0 CA B:CYS87 4.2 31.5 1.0 HB3 B:SER234 4.3 37.6 1.0 CA B:CYS43 4.3 26.4 1.0 N B:CYS43 4.4 28.0 1.0 HZ B:PHE29 4.4 54.1 1.0 N B:THR86 4.4 26.1 1.0 C B:CYS85 4.4 27.0 1.0 HA B:CYS87 4.7 37.8 1.0 O B:HOH686 4.8 47.5 1.0 HA B:CYS43 4.9 31.7 1.0 HD1 B:HIS41 5.0 37.8 1.0 N B:CYS85 5.0 29.6 1.0 HE21 B:GLN238 5.0 50.5 0.6

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