Magnesium in PDB 8su4: F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation

Enzymatic activity of F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation

All present enzymatic activity of F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation:
4.2.3.37;

Protein crystallography data

The structure of F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation, PDB code: 8su4 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) 75.13 / 1.43
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.883, 46.987, 75.53, 90, 95.87, 90
R / Rfree (%) 17.2 / 18.9

Magnesium Binding Sites:

The binding sites of Magnesium atom in the F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation (pdb code 8su4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation, PDB code: 8su4:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 8su4

Go back to Magnesium Binding Sites List in 8su4
Magnesium binding site 1 out of 3 in the F198S 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 F198S 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:23.3
occ:0.96
 O3 A:POP408 2.0 20.7 0.9
O5 A:POP408 2.0 20.9 0.9
OD2 A:ASP99 2.0 23.7 1.0
O A:HOH531 2.1 25.4 1.0
O A:HOH592 2.1 26.9 1.0
O A:HOH512 2.1 22.6 1.0
CG A:ASP99 3.0 22.7 1.0
MG A:MG406 3.1 22.0 1.0
P2 A:POP408 3.2 20.4 0.9
P1 A:POP408 3.3 20.6 0.9
OD1 A:ASP99 3.3 25.9 1.0
O A:POP408 3.5 20.3 0.9
NZ A:LYS247 3.7 25.7 1.0
O4 A:POP408 3.8 22.9 0.9
NH2 A:ARG338 3.9 23.0 1.0
O A:HOH594 4.0 30.0 1.0
O1 A:POP408 4.1 20.6 0.9
OE1 A:GLU253 4.2 31.8 1.0
O A:HOH555 4.2 25.2 1.0
O A:HOH598 4.2 26.2 1.0
OE2 A:GLU248 4.2 25.6 1.0
O2 A:POP408 4.4 20.3 0.9
O6 A:POP408 4.4 19.0 0.9
CB A:ASP99 4.4 21.2 1.0
O A:HOH544 4.5 27.6 1.0
O A:HOH528 4.6 30.2 1.0
O A:HOH551 4.7 23.1 0.9
O A:HOH615 4.7 31.6 1.0
MG A:MG407 4.8 21.8 1.0
O A:HOH501 4.8 25.6 1.0
CE A:LYS247 4.8 32.5 1.0
C7 A:BTM409 4.8 33.1 0.9

Magnesium binding site 2 out of 3 in 8su4

Go back to Magnesium Binding Sites List in 8su4
Magnesium binding site 2 out of 3 in the F198S 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 F198S 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:22.0
occ:0.97
 O A:HOH501 2.0 25.6 1.0
O A:HOH555 2.0 25.2 1.0
O5 A:POP408 2.0 20.9 0.9
O A:HOH512 2.1 22.6 1.0
O A:HOH551 2.1 23.1 0.9
OD1 A:ASP99 2.1 25.9 1.0
CG A:ASP99 3.1 22.7 1.0
MG A:MG405 3.1 23.3 1.0
P2 A:POP408 3.3 20.4 0.9
OD2 A:ASP99 3.4 23.7 1.0
O6 A:POP408 3.6 19.0 0.9
OH A:TYR172 3.8 33.5 1.0
O A:HOH598 3.9 26.2 1.0
OE1 A:GLU175 4.0 30.9 1.0
O A:HOH544 4.1 27.6 1.0
O A:HOH531 4.1 25.4 1.0
CZ A:TYR172 4.2 26.8 1.0
O4 A:POP408 4.2 22.9 0.9
OE2 A:GLU175 4.2 30.1 1.0
O A:HOH628 4.3 33.1 1.0
CE2 A:TYR172 4.3 35.2 1.0
OE1 A:GLU253 4.4 31.8 1.0
CB A:ASP99 4.4 21.2 1.0
O A:POP408 4.5 20.3 0.9
CD A:GLU175 4.5 28.4 1.0
O3 A:POP408 4.7 20.7 0.9
O A:HOH592 4.8 26.9 1.0
C7 A:BTM409 4.9 33.1 0.9

Magnesium binding site 3 out of 3 in 8su4

Go back to Magnesium Binding Sites List in 8su4
Magnesium binding site 3 out of 3 in the F198S 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 F198S 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:Mg407

b:21.8
occ:0.98
 O4 A:POP408 2.0 22.9 0.9
OD1 A:ASN240 2.0 21.4 1.0
O A:HOH558 2.0 24.1 1.0
O1 A:POP408 2.1 20.6 0.9
OE2 A:GLU248 2.1 25.6 1.0
OG A:SER244 2.3 23.1 1.0
CG A:ASN240 3.1 20.8 1.0
CD A:GLU248 3.1 25.0 1.0
P1 A:POP408 3.2 20.6 0.9
P2 A:POP408 3.3 20.4 0.9
CB A:SER244 3.3 23.1 1.0
O A:POP408 3.4 20.3 0.9
ND2 A:ASN240 3.5 20.8 1.0
OE1 A:GLU248 3.5 26.9 1.0
NH2 A:ARG194 3.8 26.4 1.0
O A:HOH544 3.9 27.6 1.0
O A:HOH531 4.0 25.4 1.0
O3 A:POP408 4.0 20.7 0.9
O A:ASN240 4.1 21.9 1.0
O5 A:POP408 4.2 20.9 0.9
O6 A:POP408 4.3 19.0 0.9
CG A:GLU248 4.3 26.0 1.0
C A:ASN240 4.4 22.3 1.0
OD1 A:ASP241 4.4 24.1 1.0
CB A:ASN240 4.4 20.6 1.0
O2 A:POP408 4.4 20.3 0.9
CA A:SER244 4.7 25.9 1.0
N A:ASP241 4.7 22.0 1.0
CA A:ASP241 4.8 21.6 1.0
MG A:MG405 4.8 23.3 1.0
CZ A:ARG194 4.9 25.0 1.0
CE A:LYS247 4.9 32.5 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 20:13:24 2024

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