Magnesium in PDB 8su5: F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation

Enzymatic activity of F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation

All present enzymatic activity of F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation:
4.2.3.37;

Protein crystallography data

The structure of F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation, PDB code: 8su5 was solved by S.A.Eaton, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.33 / 1.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.261, 47.238, 75.154, 90, 95.39, 90
R / Rfree (%) 16.8 / 17.9

Magnesium Binding Sites:

The binding sites of Magnesium atom in the F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation (pdb code 8su5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation, PDB code: 8su5:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 8su5

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Magnesium binding site 1 out of 3 in the F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg404

b:14.4
occ:1.00
 O A:HOH503 2.0 15.8 1.0
O5 A:POP407 2.1 14.1 1.0
OD1 A:ASP99 2.1 14.3 1.0
O A:HOH574 2.1 15.7 1.0
O A:HOH581 2.1 15.8 1.0
O A:HOH584 2.1 15.1 1.0
CG A:ASP99 3.0 13.6 1.0
MG A:MG405 3.2 14.1 1.0
P2 A:POP407 3.3 12.6 1.0
OD2 A:ASP99 3.3 13.3 1.0
O6 A:POP407 3.6 13.6 1.0
O A:HOH625 3.9 15.7 1.0
OH A:TYR172 3.9 23.4 1.0
OE1 A:GLU175 4.0 25.0 1.0
O A:HOH572 4.1 20.0 1.0
O4 A:POP407 4.1 14.1 1.0
O A:HOH528 4.2 15.3 1.0
OE2 A:GLU175 4.2 19.4 1.0
CE2 A:TYR172 4.2 21.0 1.0
CZ A:TYR172 4.3 15.5 1.0
O A:HOH661 4.4 21.9 1.0
OE1 A:GLU253 4.4 24.7 1.0
O A:POP407 4.4 14.8 1.0
CB A:ASP99 4.4 11.8 1.0
CD A:GLU175 4.6 20.4 1.0
O3 A:POP407 4.8 12.7 1.0
O A:HOH619 4.8 16.5 1.0
C5 A:BTM401 4.9 20.4 0.7

Magnesium binding site 2 out of 3 in 8su5

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Magnesium binding site 2 out of 3 in the F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg405

b:14.1
occ:1.00
 O A:HOH619 2.0 16.5 1.0
OD2 A:ASP99 2.0 13.3 1.0
O3 A:POP407 2.1 12.7 1.0
O A:HOH528 2.1 15.3 1.0
O5 A:POP407 2.2 14.1 1.0
O A:HOH584 2.2 15.1 1.0
CG A:ASP99 3.1 13.6 1.0
MG A:MG404 3.2 14.4 1.0
P1 A:POP407 3.3 12.7 1.0
P2 A:POP407 3.3 12.6 1.0
OD1 A:ASP99 3.4 14.3 1.0
O A:POP407 3.4 14.8 1.0
NZ A:LYS247 3.8 15.1 1.0
NH2 A:ARG338 3.8 15.2 1.0
O4 A:POP407 3.9 14.1 1.0
O A:HOH614 3.9 19.3 1.0
O1 A:POP407 4.1 13.2 1.0
OE1 A:GLU253 4.2 24.7 1.0
O A:HOH625 4.2 15.7 1.0
O A:HOH574 4.2 15.7 1.0
OE2 A:GLU248 4.3 16.5 1.0
O A:HOH524 4.4 18.6 1.0
O2 A:POP407 4.4 13.1 1.0
CB A:ASP99 4.4 11.8 1.0
O A:HOH572 4.5 20.0 1.0
O6 A:POP407 4.5 13.6 1.0
C5 A:BTM401 4.7 20.4 0.7
O A:HOH651 4.7 20.6 1.0
O A:HOH503 4.8 15.8 1.0
O A:HOH581 4.8 15.8 1.0
MG A:MG406 4.9 13.8 1.0
CE A:LYS247 5.0 16.0 1.0

Magnesium binding site 3 out of 3 in 8su5

Go back to Magnesium Binding Sites List in 8su5
Magnesium binding site 3 out of 3 in the F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of F198T Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg406

b:13.8
occ:1.00
 OD1 A:ASN240 2.0 13.4 1.0
O A:HOH567 2.0 13.3 1.0
O4 A:POP407 2.1 14.1 1.0
OE2 A:GLU248 2.1 16.5 1.0
O1 A:POP407 2.2 13.2 1.0
OG A:SER244 2.2 14.8 1.0
CG A:ASN240 3.0 13.2 1.0
CD A:GLU248 3.1 16.6 1.0
CB A:SER244 3.3 14.9 1.0
P2 A:POP407 3.3 12.6 1.0
P1 A:POP407 3.3 12.7 1.0
ND2 A:ASN240 3.4 14.0 1.0
O A:POP407 3.4 14.8 1.0
OE1 A:GLU248 3.5 18.4 1.0
O A:HOH572 3.8 20.0 1.0
NH2 A:ARG194 3.8 17.2 1.0
O A:HOH528 4.0 15.3 1.0
O A:ASN240 4.1 14.7 1.0
O3 A:POP407 4.1 12.7 1.0
O5 A:POP407 4.2 14.1 1.0
CG A:GLU248 4.4 17.1 1.0
O6 A:POP407 4.4 13.6 1.0
CB A:ASN240 4.4 11.2 1.0
C A:ASN240 4.4 14.5 1.0
OD1 A:ASP241 4.4 15.2 1.0
O2 A:POP407 4.5 13.1 1.0
CA A:SER244 4.7 16.4 1.0
N A:ASP241 4.7 13.5 1.0
CA A:ASP241 4.8 13.3 1.0
CZ A:ARG194 4.9 17.4 1.0
MG A:MG405 4.9 14.1 1.0

Reference:

S.A.Eaton, D.W.Christianson. Reprogramming the Cyclization Cascade of Epi-Isozizaene Synthase to Generate Alternative Terpene Products. Biochemistry 2023.
ISSN: ISSN 0006-2960
PubMed: 37449555
DOI: 10.1021/ACS.BIOCHEM.3C00247
Page generated: Fri Oct 4 20:13:52 2024

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