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Magnesium 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:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total 6 binding sites of Magnesium 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 Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in 7oc4

Go back to Magnesium Binding Sites List in 7oc4
Magnesium binding site 1 out of 6 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 Magnesium with other atoms in the Mg 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:Mg506

b:21.6
occ:1.00
 OD1 A:ASP164 2.0 22.4 1.0
O6 A:PIS502 2.0 24.6 1.0
O A:HOH759 2.0 21.2 1.0
O A:HOH623 2.1 20.6 1.0
O A:HOH817 2.1 17.0 1.0
O A:HOH641 2.1 20.5 1.0
CG A:ASP164 3.0 23.9 1.0
P2 A:PIS502 3.2 25.4 1.0
MG A:MG507 3.2 23.9 1.0
HE22 A:GLN216 3.3 27.2 1.0
OD2 A:ASP164 3.4 19.9 1.0
HG1 A:THR300 3.4 33.9 1.0
H10 A:V8Z504 3.6 40.6 0.7
HG1 A:THR243 3.8 25.7 1.0
S1 A:PIS502 3.8 40.7 1.0
HG21 A:THR300 3.9 32.2 1.0
O4 A:PIS502 3.9 26.8 1.0
O A:HOH703 4.0 23.3 1.0
NE2 A:GLN216 4.0 22.7 1.0
O A:HOH613 4.1 23.9 1.0
O A:HOH708 4.1 20.9 1.0
OG1 A:THR300 4.2 28.2 1.0
HB A:THR243 4.2 24.6 1.0
O A:HOH667 4.2 22.7 1.0
OG1 A:THR243 4.2 21.4 1.0
CB A:ASP164 4.3 20.7 1.0
HO4 A:PIS502 4.4 32.2 1.0
OE1 A:GLN216 4.4 25.8 1.0
HB2 A:ASP164 4.4 24.9 1.0
OE2 A:GLU219 4.4 33.1 1.0
HB A:THR300 4.4 34.2 1.0
H11 A:V8Z504 4.4 40.6 0.7
O1 A:PIS502 4.5 23.5 1.0
O2 A:PIS502 4.5 21.3 1.0
HA A:ASP164 4.5 27.9 1.0
HH12 A:ARG240 4.5 27.3 1.0
C5 A:V8Z504 4.5 33.8 0.7
HE21 A:GLN216 4.5 27.2 1.0
H1 A:V8Z504 4.6 40.2 0.7
CD A:GLN216 4.6 23.3 1.0
CB A:THR300 4.7 28.5 1.0
CG2 A:THR300 4.7 26.8 1.0
H14 A:V8Z504 4.7 44.8 0.7
CB A:THR243 4.8 20.5 1.0
O A:HOH767 4.9 21.7 1.0
CA A:ASP164 5.0 23.2 1.0
HB3 A:ASP164 5.0 24.9 1.0

Magnesium binding site 2 out of 6 in 7oc4

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Magnesium binding site 2 out of 6 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 Magnesium with other atoms in the Mg 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
A:Mg507

b:23.9
occ:1.00
 O2 A:PIS502 1.9 21.3 1.0
O6 A:PIS502 2.0 24.6 1.0
OD2 A:ASP164 2.0 19.9 1.0
O A:HOH767 2.2 21.7 1.0
O A:HOH708 2.2 20.9 1.0
HO2 A:PIS502 2.2 25.6 1.0
O A:HOH641 2.2 20.5 1.0
CG A:ASP164 3.0 23.9 1.0
MG A:MG506 3.2 21.6 1.0
P2 A:PIS502 3.2 25.4 1.0
P1 A:PIS502 3.2 21.4 1.0
OD1 A:ASP164 3.3 22.4 1.0
HH22 A:ARG354 3.3 25.6 1.0
HH21 A:ARG350 3.4 31.0 1.0
O1 A:PIS502 3.5 23.5 1.0
HO4 A:PIS502 3.7 32.2 1.0
HG1 A:THR300 3.7 33.9 1.0
O4 A:PIS502 3.8 26.8 1.0
O3 A:PIS502 3.8 20.4 1.0
H14 A:V8Z504 4.0 44.8 0.7
NH2 A:ARG354 4.0 21.3 1.0
O A:HOH703 4.0 23.3 1.0
NH2 A:ARG350 4.1 25.8 1.0
O A:HOH682 4.2 28.5 1.0
O A:HOH709 4.2 22.8 1.0
HH12 A:ARG354 4.3 26.4 1.0
HH22 A:ARG350 4.3 31.0 1.0
HH21 A:ARG354 4.3 25.6 1.0
O5 A:PIS502 4.4 23.2 1.0
CB A:ASP164 4.4 20.7 1.0
H1 A:V8Z504 4.4 40.2 0.7
OG1 A:THR300 4.4 28.2 1.0
HB3 A:ASP164 4.5 24.9 1.0
O A:HOH817 4.5 17.0 1.0
H10 A:V8Z504 4.6 40.6 0.7
O A:HOH759 4.7 21.2 1.0
O A:HOH613 4.7 23.9 1.0
OE1 A:GLU298 4.7 31.7 1.0
O A:HOH694 4.7 37.6 1.0
HZ2 A:LYS289 4.8 28.7 1.0
HO3 A:PIS502 4.8 24.5 1.0
O A:HOH623 4.8 20.6 1.0
CZ A:ARG354 4.8 24.7 1.0
NH1 A:ARG354 4.9 21.9 1.0
HE A:ARG350 4.9 25.6 1.0
HB2 A:ASP164 4.9 24.9 1.0
S1 A:PIS502 4.9 40.7 1.0
HZ1 A:LYS289 4.9 28.7 1.0

Magnesium binding site 3 out of 6 in 7oc4

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Magnesium binding site 3 out of 6 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 Magnesium with other atoms in the Mg binding site number 3 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:Mg508

b:49.4
occ:1.00
 O A:HOH712 2.0 44.8 1.0
O A:HOH616 2.2 46.3 1.0
OE1 A:GLU224 3.6 41.7 1.0
OE1 A:GLU99 3.6 65.7 1.0
O A:HOH839 3.8 43.0 1.0
OE2 A:GLU224 4.1 38.2 1.0
HH12 A:ARG103 4.2 79.1 1.0
CD A:GLU224 4.3 37.6 1.0
O A:HOH797 4.4 48.7 1.0
HH11 A:ARG103 4.5 79.1 1.0
CD A:GLU99 4.5 65.9 1.0
HE1 A:HIS96 4.7 41.0 1.0
NH1 A:ARG103 4.7 65.9 1.0
OE2 A:GLU99 4.8 73.2 1.0
HD1 A:HIS96 4.9 36.3 1.0
O A:HOH634 5.0 34.2 1.0

Magnesium binding site 4 out of 6 in 7oc4

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Magnesium binding site 4 out of 6 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 Magnesium with other atoms in the Mg binding site number 4 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:Mg509

b:23.3
occ:0.87
 OD2 A:ASP110 1.9 31.2 1.0
O A:HOH638 2.0 22.3 1.0
O A:HOH693 2.1 24.0 1.0
O A:HOH789 2.1 28.2 1.0
CG A:ASP110 3.1 30.8 1.0
OD1 A:ASP110 3.6 31.9 1.0
O A:HOH721 4.2 27.1 1.0
HE22 A:GLN167 4.2 31.5 1.0
OE1 A:GLN167 4.2 27.0 1.0
O A:LYS220 4.2 26.1 1.0
O A:HOH647 4.2 31.9 1.0
CB A:ASP110 4.3 35.5 1.0
HA A:ALA221 4.4 32.5 1.0
HB3 A:ASP110 4.4 42.7 1.0
HB2 A:ASP110 4.5 42.7 1.0
HD13 A:LEU108 4.6 38.6 1.0
NE2 A:GLN167 4.9 26.2 1.0
O A:HOH757 4.9 43.9 1.0
CD A:GLN167 5.0 23.3 1.0

Magnesium binding site 5 out of 6 in 7oc4

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Magnesium binding site 5 out of 6 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 Magnesium with other atoms in the Mg binding site number 5 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:Mg504

b:50.2
occ:1.00
 OD1 B:ASP164 2.0 49.4 1.0
O6 B:PIS502 2.2 44.3 0.7
O B:HOH625 2.2 43.5 1.0
O B:HOH706 2.3 44.5 1.0
O B:HOH614 2.4 44.9 1.0
O B:HOH691 2.5 53.6 1.0
CG B:ASP164 3.0 45.0 1.0
MG B:MG505 3.1 47.5 1.0
H10 B:V8Z503 3.2 58.0 0.8
HE22 B:GLN216 3.2 49.3 1.0
P2 B:PIS502 3.4 47.5 0.7
OD2 B:ASP164 3.4 46.8 1.0
HG1 B:THR243 3.8 43.8 1.0
O B:HOH632 3.9 41.2 1.0
O4 B:PIS502 3.9 45.1 0.7
NE2 B:GLN216 4.0 41.1 1.0
H14 B:V8Z503 4.2 54.5 0.8
O B:HOH752 4.2 52.9 1.0
S1 B:PIS502 4.2 58.5 0.7
HH11 B:ARG240 4.3 58.9 1.0
CB B:ASP164 4.3 40.7 1.0
HB2 B:ASP164 4.3 48.9 1.0
C5 B:V8Z503 4.3 48.3 0.8
NH1 B:ARG240 4.4 49.0 1.0
HO4 B:PIS502 4.4 54.1 0.7
O B:HOH711 4.5 46.7 1.0
OE1 B:GLN216 4.5 41.7 1.0
HH12 B:ARG240 4.5 58.9 1.0
HE21 B:GLN216 4.5 49.3 1.0
O2 B:PIS502 4.5 35.7 0.7
HA B:ASP164 4.5 43.6 1.0
OE2 B:GLU219 4.5 60.5 1.0
OG1 B:THR243 4.6 36.5 1.0
H11 B:V8Z503 4.6 58.0 0.8
HD3 B:ARG240 4.6 78.9 1.0
HB B:THR243 4.6 47.4 1.0
CD B:GLN216 4.7 37.8 1.0
O1 B:PIS502 4.7 46.6 0.7
H9 B:V8Z503 4.7 58.0 0.8
H1 B:V8Z503 4.8 51.9 0.8
CZ B:ARG240 4.8 67.3 1.0
O B:HOH606 4.9 46.2 1.0
HB3 B:ASP164 4.9 48.9 1.0

Magnesium binding site 6 out of 6 in 7oc4

Go back to Magnesium Binding Sites List in 7oc4
Magnesium binding site 6 out of 6 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 Magnesium with other atoms in the Mg binding site number 6 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:Mg505

b:47.5
occ:1.00
 O2 B:PIS502 2.2 35.7 0.7
OD2 B:ASP164 2.2 46.8 1.0
O B:HOH673 2.2 48.7 1.0
O B:HOH625 2.2 43.5 1.0
O6 B:PIS502 2.2 44.3 0.7
HO2 B:PIS502 2.4 42.9 0.7
O B:HOH711 2.5 46.7 1.0
CG B:ASP164 3.1 45.0 1.0
MG B:MG504 3.1 50.2 1.0
OD1 B:ASP164 3.3 49.4 1.0
P2 B:PIS502 3.4 47.5 0.7
P1 B:PIS502 3.4 36.2 0.7
HH22 B:ARG354 3.5 44.4 1.0
HH21 B:ARG350 3.6 44.0 1.0
H14 B:V8Z503 3.7 54.5 0.8
O1 B:PIS502 3.7 46.6 0.7
HO4 B:PIS502 3.7 54.1 0.7
O4 B:PIS502 3.8 45.1 0.7
O3 B:PIS502 3.9 35.1 0.7
O B:HOH632 3.9 41.2 1.0
O B:HOH647 4.1 43.4 1.0
NH2 B:ARG354 4.2 37.0 1.0
NH2 B:ARG350 4.3 36.6 1.0
O B:HOH691 4.4 53.6 1.0
HH12 B:ARG354 4.4 40.5 1.0
CB B:ASP164 4.4 40.7 1.0
HH22 B:ARG350 4.5 44.0 1.0
H10 B:V8Z503 4.5 58.0 0.8
HH21 B:ARG354 4.5 44.4 1.0
H1 B:V8Z503 4.5 51.9 0.8
HB3 B:ASP164 4.5 48.9 1.0
O B:HOH752 4.6 52.9 1.0
O5 B:PIS502 4.6 36.4 0.7
HZ1 B:LYS289 4.7 59.0 1.0
C6 B:V8Z503 4.7 45.4 0.8
HO3 B:PIS502 4.8 42.2 0.7
HB2 B:ASP164 4.9 48.9 1.0
O B:HOH706 4.9 44.5 1.0
O B:HOH614 5.0 44.9 1.0
NH1 B:ARG354 5.0 33.7 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: Thu Aug 14 11:51:27 2025

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