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Magnesium in PDB 4ltz: F95M Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation

Enzymatic activity of F95M Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation

All present enzymatic activity of F95M Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation:
4.2.3.37;

Protein crystallography data

The structure of F95M Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 4ltz was solved by R.Li, W.Chou, J.A.Himmelberger, K.Litwin, G.Harris, D.E.Cane, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.58 / 2.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.011, 47.253, 75.300, 90.00, 95.95, 90.00
R / Rfree (%) 18.5 / 22.4

Magnesium Binding Sites:

The binding sites of Magnesium atom in the F95M Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation (pdb code 4ltz). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F95M Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation, PDB code: 4ltz:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 4ltz

Go back to Magnesium Binding Sites List in 4ltz
Magnesium binding site 1 out of 3 in the F95M Epi-Isozizaene Synthase: Complex with Mg, 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 F95M Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:27.9
occ:1.00
O A:HOH571 2.1 27.3 1.0
O A:HOH565 2.2 22.1 1.0
O1 A:POP405 2.3 20.2 1.0
OD1 A:ASP99 2.4 24.5 1.0
O A:HOH561 2.5 22.7 1.0
MG A:MG403 2.5 27.6 1.0
CG A:ASP99 3.2 23.3 1.0
O A:HOH563 3.2 28.6 1.0
OD2 A:ASP99 3.2 22.7 1.0
O A:HOH548 3.3 26.2 1.0
P1 A:POP405 3.6 26.3 1.0
OE1 A:GLU253 3.7 29.5 1.0
O A:HOH564 3.9 28.1 1.0
OE1 A:GLU175 4.0 24.2 1.0
O2 A:POP405 4.0 27.8 1.0
O A:HOH572 4.1 28.1 1.0
O A:HOH559 4.1 27.0 1.0
O3 A:POP405 4.2 28.1 1.0
O4 A:POP405 4.3 25.6 1.0
O A:HOH570 4.5 30.5 1.0
CB A:ASP99 4.6 23.6 1.0
CD A:GLU253 4.6 26.9 1.0
OE2 A:GLU175 4.8 26.4 1.0
CD A:GLU175 4.8 26.3 1.0
OH A:TYR172 4.8 28.2 1.0
O A:POP405 4.9 26.8 1.0
ND1 A:HIS102 5.0 26.6 1.0

Magnesium binding site 2 out of 3 in 4ltz

Go back to Magnesium Binding Sites List in 4ltz
Magnesium binding site 2 out of 3 in the F95M Epi-Isozizaene Synthase: Complex with Mg, 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 F95M Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg403

b:27.6
occ:1.00
O1 A:POP405 2.0 20.2 1.0
OD2 A:ASP99 2.1 22.7 1.0
O A:HOH563 2.1 28.6 1.0
O4 A:POP405 2.1 25.6 1.0
O A:HOH559 2.2 27.0 1.0
MG A:MG402 2.5 27.9 1.0
CG A:ASP99 2.9 23.3 1.0
OD1 A:ASP99 3.0 24.5 1.0
P1 A:POP405 3.4 26.3 1.0
P2 A:POP405 3.5 24.7 1.0
O A:POP405 3.8 26.8 1.0
NH2 A:ARG338 3.9 24.3 1.0
O A:HOH570 3.9 30.5 1.0
O A:HOH548 3.9 26.2 1.0
O A:HOH565 4.0 22.1 1.0
NZ A:LYS247 4.0 24.5 1.0
O A:HOH571 4.2 27.3 1.0
O3 A:POP405 4.3 28.1 1.0
CB A:ASP99 4.3 23.6 1.0
O A:HOH560 4.4 23.8 1.0
O6 A:POP405 4.4 26.0 1.0
O2 A:POP405 4.4 27.8 1.0
O5 A:POP405 4.4 23.3 1.0
OE1 A:GLU253 4.4 29.5 1.0
OE2 A:GLU248 4.5 25.7 1.0
O A:HOH572 4.6 28.1 1.0
MG A:MG404 4.6 22.3 1.0
O A:ASP99 4.8 28.6 1.0
O A:HOH561 4.8 22.7 1.0
C3 A:BTM406 4.9 24.5 1.0
O A:HOH547 4.9 26.8 1.0

Magnesium binding site 3 out of 3 in 4ltz

Go back to Magnesium Binding Sites List in 4ltz
Magnesium binding site 3 out of 3 in the F95M Epi-Isozizaene Synthase: Complex with Mg, 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 F95M Epi-Isozizaene Synthase: Complex with Mg, Inorganic Pyrophosphate and Benzyl Triethyl Ammonium Cation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg404

b:22.3
occ:1.00
OE2 A:GLU248 2.0 25.7 1.0
O A:HOH562 2.1 25.3 1.0
O6 A:POP405 2.1 26.0 1.0
OD1 A:ASN240 2.3 21.9 1.0
O3 A:POP405 2.4 28.1 1.0
O A:POP405 2.4 26.8 1.0
OG A:SER244 2.7 22.5 1.0
P2 A:POP405 2.8 24.7 1.0
P1 A:POP405 2.9 26.3 1.0
CG A:ASN240 3.1 24.1 1.0
CD A:GLU248 3.2 28.1 1.0
ND2 A:ASN240 3.3 22.9 1.0
CB A:SER244 3.4 25.4 1.0
O4 A:POP405 3.4 25.6 1.0
O A:HOH563 3.5 28.6 1.0
O1 A:POP405 3.7 20.2 1.0
O A:HOH572 3.7 28.1 1.0
OE1 A:GLU248 3.9 28.7 1.0
NH2 A:ARG194 4.1 24.1 1.0
O5 A:POP405 4.1 23.3 1.0
O2 A:POP405 4.2 27.8 1.0
CG A:GLU248 4.3 25.9 1.0
O A:ASN240 4.3 24.4 1.0
CB A:ASN240 4.5 23.8 1.0
C A:ASN240 4.6 24.4 1.0
MG A:MG403 4.6 27.6 1.0
CE A:LYS247 4.8 23.8 1.0
CA A:SER244 4.8 26.4 1.0
OD1 A:ASP241 4.8 23.0 1.0
NZ A:LYS247 5.0 24.5 1.0
CE1 A:TYR339 5.0 22.5 1.0

Reference:

R.Li, W.K.Chou, J.A.Himmelberger, K.M.Litwin, G.G.Harris, D.E.Cane, D.W.Christianson. Reprogramming the Chemodiversity of Terpenoid Cyclization By Remolding the Active Site Contour of Epi-Isozizaene Synthase. Biochemistry V. 53 1155 2014.
ISSN: ISSN 0006-2960
PubMed: 24517311
DOI: 10.1021/BI401643U
Page generated: Mon Dec 14 19:10:43 2020

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