Magnesium in PDB 8v3k: F95S-F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation

Enzymatic activity of F95S-F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation

All present enzymatic activity of F95S-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 F95S-F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation, PDB code: 8v3k was solved by D.W.Christianson, S.A.Eaton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.33 / 1.47
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.11, 47.098, 75.312, 90, 95.35, 90
R / Rfree (%) 17.1 / 19.3

Magnesium Binding Sites:

The binding sites of Magnesium atom in the F95S-F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation (pdb code 8v3k). 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-F198S Epi-Isozizaene Synthase: Complex with 3 MG2+, Inorganic Pyrophosphate, and Benzyl Triethyl Ammonium Cation, PDB code: 8v3k:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 8v3k

Go back to Magnesium Binding Sites List in 8v3k
Magnesium binding site 1 out of 3 in the F95S-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 F95S-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:Mg402

b:14.3
occ:1.00
 O1 A:DPO405 2.0 13.7 1.0
O7 A:DPO405 2.0 13.5 1.0
OD2 A:ASP99 2.0 14.3 1.0
O A:HOH661 2.1 16.1 1.0
O A:HOH511 2.1 14.9 1.0
O A:HOH556 2.1 15.5 1.0
CG A:ASP99 3.0 14.6 1.0
MG A:MG403 3.1 13.7 1.0
P2 A:DPO405 3.2 12.6 1.0
P1 A:DPO405 3.3 12.7 1.0
OD1 A:ASP99 3.3 15.1 1.0
O4 A:DPO405 3.5 13.0 1.0
NZ A:LYS247 3.8 16.1 1.0
O5 A:DPO405 3.8 14.2 1.0
NH2 A:ARG338 3.9 14.9 1.0
O A:HOH621 4.0 17.4 1.0
O3 A:DPO405 4.1 13.0 1.0
O A:HOH639 4.1 15.8 1.0
O A:HOH570 4.2 15.6 1.0
OE2 A:GLU248 4.3 17.4 1.0
OE1 A:GLU253 4.3 25.6 1.0
O A:HOH588 4.4 17.6 1.0
CB A:ASP99 4.4 11.6 1.0
O2 A:DPO405 4.4 13.7 1.0
O6 A:DPO405 4.5 12.4 1.0
O A:HOH516 4.5 18.3 1.0
O A:HOH551 4.6 14.7 1.0
O A:HOH503 4.8 15.8 1.0
O A:HOH694 4.8 18.1 1.0
MG A:MG404 4.8 13.7 1.0
CE A:LYS247 5.0 18.8 1.0
C3 A:BTM406 5.0 18.9 0.7

Magnesium binding site 2 out of 3 in 8v3k

Go back to Magnesium Binding Sites List in 8v3k
Magnesium binding site 2 out of 3 in the F95S-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 F95S-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:Mg403

b:13.7
occ:1.00
 O A:HOH511 2.0 14.9 1.0
O A:HOH551 2.0 14.7 1.0
O A:HOH503 2.0 15.8 1.0
O A:HOH570 2.1 15.6 1.0
OD1 A:ASP99 2.1 15.1 1.0
O7 A:DPO405 2.1 13.5 1.0
CG A:ASP99 3.1 14.6 1.0
MG A:MG402 3.1 14.3 1.0
P2 A:DPO405 3.3 12.6 1.0
OD2 A:ASP99 3.4 14.3 1.0
O6 A:DPO405 3.6 12.4 1.0
O A:HOH639 3.9 15.8 1.0
OH A:TYR172 3.9 17.6 1.0
OE1 A:GLU175 4.1 21.0 1.0
O A:HOH588 4.1 17.6 1.0
CZ A:TYR172 4.2 14.9 1.0
O5 A:DPO405 4.2 14.2 1.0
O A:HOH556 4.2 15.5 1.0
OE2 A:GLU175 4.3 18.4 1.0
O A:HOH581 4.4 21.3 1.0
CB A:ASP99 4.4 11.6 1.0
CE2 A:TYR172 4.5 16.1 1.0
O4 A:DPO405 4.5 13.0 1.0
CD A:GLU175 4.6 19.1 1.0
OE1 A:GLU253 4.6 25.6 1.0
O1 A:DPO405 4.7 13.7 1.0
O A:HOH661 4.8 16.1 1.0
CE1 A:TYR172 4.8 13.0 1.0
C3 A:BTM406 4.9 18.9 0.7

Magnesium binding site 3 out of 3 in 8v3k

Go back to Magnesium Binding Sites List in 8v3k
Magnesium binding site 3 out of 3 in the F95S-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 F95S-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:Mg404

b:13.7
occ:1.00
 O A:HOH533 2.0 15.2 1.0
O3 A:DPO405 2.0 13.0 1.0
OD1 A:ASN240 2.1 14.4 1.0
OE2 A:GLU248 2.1 17.4 1.0
O5 A:DPO405 2.1 14.2 1.0
OG A:SER244 2.2 15.5 1.0
CD A:GLU248 3.1 17.0 1.0
CG A:ASN240 3.1 13.4 1.0
CB A:SER244 3.2 14.4 1.0
P1 A:DPO405 3.3 12.7 1.0
P2 A:DPO405 3.3 12.6 1.0
ND2 A:ASN240 3.4 14.3 1.0
O4 A:DPO405 3.4 13.0 1.0
OE1 A:GLU248 3.5 17.0 1.0
NH2 A:ARG194 3.8 15.0 1.0
O A:HOH588 3.8 17.6 1.0
O1 A:DPO405 4.0 13.7 1.0
O A:HOH556 4.0 15.5 1.0
O A:ASN240 4.1 15.1 1.0
O7 A:DPO405 4.2 13.5 1.0
CG A:GLU248 4.3 17.3 1.0
O6 A:DPO405 4.3 12.4 1.0
C A:ASN240 4.4 14.4 1.0
CB A:ASN240 4.4 12.3 1.0
OD1 A:ASP241 4.4 15.7 1.0
O2 A:DPO405 4.4 13.7 1.0
CA A:SER244 4.6 15.9 1.0
N A:ASP241 4.7 14.3 1.0
CA A:ASP241 4.7 14.0 1.0
MG A:MG402 4.8 14.3 1.0
CZ A:ARG194 4.9 14.2 1.0
CE A:LYS247 5.0 18.8 1.0

Reference:

S.A.Eaton, D.W.Christianson. Structure-Based Engineering of A Terpene Cyclase to Generate A Sesquiterpene Alcohol: Conversion of Epi-Isozizaene Synthase Into An A-Bisabolol Synthase To Be Published.
Page generated: Fri Oct 4 21:58:24 2024

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