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Zinc in PDB 7oc4: Alpha-Humulene Synthase ASR6 From Sarocladium Schorii in Complex with Thiolodiphosphate and A Cyclized Reaction Product.

Enzymatic activity of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii in Complex with Thiolodiphosphate and A Cyclized Reaction Product.

All present enzymatic activity of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii in Complex with Thiolodiphosphate and A Cyclized Reaction Product.:
4.2.3.104;

Protein crystallography data

The structure of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii in Complex with Thiolodiphosphate and A Cyclized Reaction Product., PDB code: 7oc4 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) 51.23 / 2.03
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.911, 64.256, 86.508, 90, 101.23, 90
R / Rfree (%) 15.6 / 18.8

Other elements in 7oc4:

The structure of Alpha-Humulene Synthase ASR6 From Sarocladium Schorii in Complex with Thiolodiphosphate and A Cyclized Reaction Product. also contains other interesting chemical elements:

Magnesium (Mg) 6 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii in Complex with Thiolodiphosphate and A Cyclized Reaction Product. (pdb code 7oc4). 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 in Complex with Thiolodiphosphate and A Cyclized Reaction Product., PDB code: 7oc4:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7oc4

Go back to Zinc Binding Sites List in 7oc4
Zinc binding site 1 out of 2 in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii in Complex with Thiolodiphosphate and A Cyclized Reaction Product.


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 in Complex with Thiolodiphosphate and A Cyclized Reaction Product. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn501

b:39.6
occ:1.00
 HG A:CYS43 1.9 46.9 1.0
HG A:CYS87 2.2 47.4 1.0
SG A:CYS87 2.2 39.5 1.0
NE2 A:HIS41 2.3 37.1 1.0
SG A:CYS85 2.3 38.7 1.0
SG A:CYS43 2.5 39.1 1.0
HG A:CYS85 2.9 46.5 1.0
HD2 A:HIS41 2.9 43.9 1.0
CD2 A:HIS41 3.0 36.5 1.0
HB2 A:CYS43 3.0 47.5 1.0
HB2 A:CYS87 3.2 52.5 1.0
HA A:CYS85 3.2 40.6 1.0
HB2 A:CYS85 3.2 39.9 1.0
H A:CYS87 3.3 44.2 1.0
CB A:CYS85 3.3 33.2 1.0
CB A:CYS43 3.4 39.5 1.0
CB A:CYS87 3.4 43.7 1.0
CE1 A:HIS41 3.5 42.4 1.0
H A:CYS43 3.7 49.3 1.0
CA A:CYS85 3.7 33.8 1.0
HG A:SER234 3.7 48.2 1.0
HE1 A:HIS41 3.9 50.9 1.0
HB3 A:CYS43 3.9 47.5 1.0
N A:CYS87 4.0 36.8 1.0
HB3 A:CYS87 4.1 52.5 1.0
HB3 A:CYS85 4.1 39.9 1.0
H A:THR86 4.2 36.0 1.0
CG A:HIS41 4.2 38.4 1.0
HB3 A:SER234 4.3 46.4 1.0
CA A:CYS87 4.4 40.8 1.0
C A:CYS85 4.4 29.4 1.0
N A:CYS43 4.4 41.0 1.0
OG A:SER234 4.4 40.1 1.0
N A:THR86 4.5 30.0 1.0
ND1 A:HIS41 4.5 46.2 1.0
O A:HOH617 4.5 42.4 1.0
HZ A:PHE29 4.5 41.6 1.0
CA A:CYS43 4.5 42.7 1.0
O A:HOH654 4.7 40.7 1.0
HE2 A:PHE29 4.7 43.2 1.0
CB A:SER234 4.8 38.6 1.0
HA A:CYS87 4.9 49.0 1.0
N A:CYS85 5.0 28.5 1.0

Zinc binding site 2 out of 2 in 7oc4

Go back to Zinc Binding Sites List in 7oc4
Zinc binding site 2 out of 2 in the Alpha-Humulene Synthase ASR6 From Sarocladium Schorii in Complex with Thiolodiphosphate and A Cyclized Reaction Product.


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 in Complex with Thiolodiphosphate and A Cyclized Reaction Product. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn501

b:158.7
occ:1.00
 HG B:CYS43 1.8 84.5 1.0
NE2 B:HIS41 2.0 64.4 1.0
HG B:CYS87 2.2 87.8 1.0
SG B:CYS87 2.2 73.1 1.0
SG B:CYS43 2.3 70.4 1.0
SG B:CYS85 2.6 56.9 1.0
CD2 B:HIS41 2.7 55.0 1.0
HD2 B:HIS41 2.8 66.1 1.0
HB2 B:CYS43 2.9 69.2 1.0
CE1 B:HIS41 3.1 59.3 1.0
HA B:CYS85 3.1 58.4 1.0
HG B:CYS85 3.2 68.3 1.0
CB B:CYS43 3.2 57.6 1.0
HB2 B:CYS85 3.3 60.1 1.0
H B:CYS87 3.3 68.8 1.0
CB B:CYS85 3.4 50.1 1.0
HE1 B:HIS41 3.5 71.2 1.0
HB2 B:CYS87 3.5 73.5 1.0
CB B:CYS87 3.6 61.2 1.0
H B:CYS43 3.6 61.1 1.0
CA B:CYS85 3.7 48.6 1.0
HB3 B:CYS43 3.8 69.2 1.0
CG B:HIS41 3.9 54.7 1.0
ND1 B:HIS41 4.1 53.4 1.0
N B:CYS87 4.1 57.3 1.0
HB3 B:CYS87 4.2 73.5 1.0
HB3 B:CYS85 4.3 60.1 1.0
HG B:SER234 4.3 68.8 1.0
N B:CYS43 4.3 50.9 1.0
H B:THR86 4.3 57.6 1.0
CA B:CYS43 4.4 50.0 1.0
HB2 B:SER234 4.4 60.4 1.0
C B:CYS85 4.4 50.9 1.0
HZ B:PHE29 4.5 69.6 1.0
CA B:CYS87 4.5 59.1 1.0
N B:THR86 4.5 48.0 1.0
HB3 B:SER234 4.5 60.4 1.0
HD2 B:HIS88 4.6 98.6 1.0
CB B:SER234 4.8 50.3 1.0
HD1 B:HIS41 4.9 64.2 1.0
N B:CYS85 4.9 48.2 1.0
HA B:CYS43 4.9 60.0 1.0
OG B:SER234 4.9 57.3 1.0

Reference:

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
Page generated: Wed Oct 30 08:24:08 2024

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