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Magnesium in PDB 3m01: The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate

Enzymatic activity of The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate

All present enzymatic activity of The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate:
4.2.3.9;

Protein crystallography data

The structure of The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate, PDB code: 3m01 was solved by J.P.Noel, N.Dellas, J.A.Faraldos, M.Zhao, B.A.Hess Jr., L.Smentek, R.M.Coates, P.E.O'maille, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.37 / 2.60
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 125.500, 125.500, 122.700, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 24.2

Other elements in 3m01:

The structure of The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate also contains other interesting chemical elements:

Fluorine (F) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate (pdb code 3m01). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate, PDB code: 3m01:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3m01

Go back to Magnesium Binding Sites List in 3m01
Magnesium binding site 1 out of 3 in the The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg853

b:72.0
occ:1.00
 O A:HOH705 2.1 41.0 1.0
O A:HOH675 2.2 39.8 1.0
O A:HOH690 2.2 38.5 1.0
OD1 A:ASP444 2.6 48.6 1.0
OG1 A:THR448 3.0 58.9 1.0
OE2 A:GLU452 3.1 85.9 1.0
O1B A:FPF549 3.2 79.7 1.0
OE1 A:GLU452 3.4 85.7 1.0
CG A:ASP444 3.5 46.8 1.0
CD A:GLU452 3.5 86.0 1.0
OD2 A:ASP444 3.6 50.0 1.0
CB A:THR448 3.7 58.1 1.0
CG2 A:THR448 4.0 57.0 1.0
NH2 A:ARG441 4.3 37.2 1.0
P2 A:FPF549 4.4 79.8 1.0
O3B A:FPF549 4.4 81.8 1.0
CG A:GLU452 4.6 86.3 1.0
O A:ASP444 4.8 42.4 1.0
CB A:ASP444 4.8 42.7 1.0
OD1 A:ASP445 4.9 44.4 1.0

Magnesium binding site 2 out of 3 in 3m01

Go back to Magnesium Binding Sites List in 3m01
Magnesium binding site 2 out of 3 in the The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg854

b:50.9
occ:1.00
 OD2 A:ASP301 2.1 46.1 1.0
O A:HOH703 2.1 30.6 1.0
O2B A:FPF549 2.2 80.7 1.0
O3A A:FPF549 2.4 81.0 1.0
MG A:MG855 2.4 51.2 1.0
OD1 A:ASP301 2.4 44.9 1.0
CG A:ASP301 2.6 45.3 1.0
OD2 A:ASP305 2.7 66.5 1.0
P2 A:FPF549 2.8 79.8 1.0
OD1 A:ASP305 2.9 64.2 1.0
CG A:ASP305 3.0 64.0 1.0
O A:HOH694 3.2 55.5 1.0
O A:HOH674 3.3 65.7 1.0
O1B A:FPF549 3.5 79.7 1.0
P1 A:FPF549 3.7 80.8 1.0
O A:HOH706 3.8 89.6 1.0
O A:HOH704 3.9 97.7 1.0
CB A:ASP301 4.1 44.8 1.0
O1 A:FPF549 4.2 82.3 1.0
O1A A:FPF549 4.3 83.6 1.0
O3B A:FPF549 4.3 81.8 1.0
CB A:ASP305 4.4 61.7 1.0
O A:ASP301 4.5 46.0 1.0
C A:ASP301 4.6 46.7 1.0
O A:HOH637 4.7 37.7 1.0
CA A:ASP301 4.8 45.8 1.0
O2A A:FPF549 4.9 83.5 1.0

Magnesium binding site 3 out of 3 in 3m01

Go back to Magnesium Binding Sites List in 3m01
Magnesium binding site 3 out of 3 in the The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Trans,6-Trans)-2-Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg855

b:51.2
occ:1.00
 O A:HOH706 1.9 89.6 1.0
O A:HOH704 2.3 97.7 1.0
MG A:MG854 2.4 50.9 1.0
O2B A:FPF549 2.5 80.7 1.0
OD1 A:ASP301 2.5 44.9 1.0
OD1 A:ASP305 2.8 64.2 1.0
CG A:ASP305 2.9 64.0 1.0
O A:HOH694 3.1 55.5 1.0
OD2 A:ASP305 3.2 66.5 1.0
CG A:ASP301 3.4 45.3 1.0
CB A:ASP305 3.6 61.7 1.0
OD2 A:ASP301 3.8 46.1 1.0
OE2 A:GLU379 3.9 61.6 1.0
OE1 A:GLU379 4.0 63.9 1.0
P2 A:FPF549 4.0 79.8 1.0
CD A:GLU379 4.2 59.9 1.0
O A:ASP301 4.3 46.0 1.0
O3A A:FPF549 4.3 81.0 1.0
O A:HOH703 4.4 30.6 1.0
CE1 A:TYR376 4.5 39.1 1.0
CD1 A:TYR376 4.5 39.7 1.0
N A:ASP305 4.6 56.9 1.0
O1B A:FPF549 4.7 79.7 1.0
CB A:ASP301 4.7 44.8 1.0
O A:HOH637 4.7 37.7 1.0
CA A:ASP305 4.8 60.1 1.0
C A:ASP301 4.8 46.7 1.0
CA A:ASP301 4.8 45.8 1.0
O A:HOH674 4.9 65.7 1.0

Reference:

J.P.Noel, N.Dellas, J.A.Faraldos, M.Zhao, B.A.Hess, L.Smentek, R.M.Coates, P.E.O'maille. Structural Elucidation of Cisoid and Transoid Cyclization Pathways of A Sesquiterpene Synthase Using 2-Fluorofarnesyl Diphosphates. Acs Chem.Biol. V. 5 377 2010.
ISSN: ISSN 1554-8929
PubMed: 20175559
DOI: 10.1021/CB900295G
Page generated: Wed Aug 14 18:42:40 2024

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