Magnesium in PDB 8su3: F95S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation

Enzymatic activity of F95S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation

All present enzymatic activity of F95S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation:
4.2.3.37;

Protein crystallography data

The structure of F95S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation, PDB code: 8su3 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) 74.54 / 1.29
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.593, 46.811, 75.254, 90, 97.9, 90
R / Rfree (%) 15 / 16.2

Magnesium Binding Sites:

The binding sites of Magnesium atom in the F95S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation (pdb code 8su3). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F95S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation, PDB code: 8su3:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 8su3

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Magnesium binding site 1 out of 3 in the F95S 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 F95S 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:9.7
occ:1.00
 O4 A:POP407 2.0 9.7 1.0
O1 A:POP407 2.1 9.4 1.0
OE2 A:GLU248 2.1 11.3 1.0
O A:HOH553 2.1 10.2 1.0
OD1 A:ASN240 2.1 9.6 1.0
OG A:SER244 2.3 10.5 1.0
CD A:GLU248 3.1 11.5 1.0
CG A:ASN240 3.1 9.7 1.0
P1 A:POP407 3.2 9.7 1.0
CB A:SER244 3.2 10.8 1.0
P2 A:POP407 3.3 10.1 1.0
O A:POP407 3.4 10.5 1.0
OE1 A:GLU248 3.4 12.1 1.0
ND2 A:ASN240 3.5 10.7 1.0
O A:HOH595 3.8 16.0 1.0
NH2 A:ARG194 3.9 11.1 1.0
O3 A:POP407 4.0 10.2 1.0
O A:HOH529 4.0 13.2 1.0
O A:ASN240 4.1 10.7 1.0
O5 A:POP407 4.2 10.1 1.0
CG A:GLU248 4.3 12.1 1.0
O6 A:POP407 4.3 10.5 1.0
O2 A:POP407 4.4 10.3 1.0
OD1 A:ASP241 4.4 10.6 1.0
C A:ASN240 4.4 9.2 1.0
CB A:ASN240 4.5 8.8 1.0
CA A:SER244 4.7 10.8 1.0
N A:ASP241 4.8 10.1 1.0
MG A:MG405 4.8 10.7 1.0
CA A:ASP241 4.8 10.2 1.0
CZ A:ARG194 4.9 10.0 1.0

Magnesium binding site 2 out of 3 in 8su3

Go back to Magnesium Binding Sites List in 8su3
Magnesium binding site 2 out of 3 in the F95S 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 F95S 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:10.7
occ:1.00
 O A:HOH629 2.0 12.9 1.0
OD2 A:ASP99 2.1 10.5 1.0
O5 A:POP407 2.1 10.1 1.0
O3 A:POP407 2.1 10.2 1.0
O A:HOH529 2.1 13.2 1.0
O A:HOH567 2.2 12.8 1.0
CG A:ASP99 3.1 10.2 1.0
MG A:MG406 3.2 12.0 1.0
P2 A:POP407 3.2 10.1 1.0
P1 A:POP407 3.3 9.7 1.0
OD1 A:ASP99 3.3 12.2 1.0
O A:POP407 3.4 10.5 1.0
NZ A:LYS247 3.8 14.0 1.0
O4 A:POP407 3.9 9.7 1.0
NH2 A:ARG338 3.9 12.3 1.0
O A:HOH608 4.0 15.4 1.0
O1 A:POP407 4.1 9.4 1.0
OE1 A:GLU253 4.2 18.1 1.0
O A:HOH557 4.2 13.7 1.0
O A:HOH620 4.2 13.7 1.0
OE2 A:GLU248 4.3 11.3 1.0
O2 A:POP407 4.4 10.3 1.0
CB A:ASP99 4.4 10.4 1.0
O A:HOH595 4.4 16.0 1.0
O6 A:POP407 4.5 10.5 1.0
O A:HOH552 4.5 15.7 1.0
O A:HOH546 4.7 13.3 1.0
MG A:MG404 4.8 9.7 1.0
C3 A:BTM408 4.8 17.9 0.9
O A:HOH698 4.8 15.6 1.0
O A:HOH503 4.8 15.2 1.0

Magnesium binding site 3 out of 3 in 8su3

Go back to Magnesium Binding Sites List in 8su3
Magnesium binding site 3 out of 3 in the F95S 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 F95S 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:12.0
occ:0.99
 O A:HOH546 2.0 13.3 1.0
O A:HOH503 2.0 15.2 1.0
O A:HOH557 2.1 13.7 1.0
OD1 A:ASP99 2.1 12.2 1.0
O5 A:POP407 2.1 10.1 1.0
O A:HOH567 2.2 12.8 1.0
CG A:ASP99 3.1 10.2 1.0
MG A:MG405 3.2 10.7 1.0
P2 A:POP407 3.3 10.1 1.0
OD2 A:ASP99 3.4 10.5 1.0
O6 A:POP407 3.6 10.5 1.0
OH A:TYR172 3.9 18.3 1.0
O A:HOH620 3.9 13.7 1.0
OE1 A:GLU175 4.0 27.4 1.0
O A:HOH595 4.1 16.0 1.0
O A:HOH529 4.2 13.2 1.0
O4 A:POP407 4.2 9.7 1.0
OE2 A:GLU175 4.2 13.0 1.0
CZ A:TYR172 4.3 13.9 1.0
CE2 A:TYR172 4.4 17.2 1.0
O A:POP407 4.4 10.5 1.0
CB A:ASP99 4.4 10.4 1.0
OE1 A:GLU253 4.5 18.1 1.0
O A:HOH673 4.5 20.2 1.0
CD A:GLU175 4.6 14.4 1.0
C3 A:BTM408 4.7 17.9 0.9
O3 A:POP407 4.8 10.2 1.0
O A:HOH629 4.8 12.9 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 20:13:17 2024

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