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Magnesium in PDB 3m02: The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate

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

All present enzymatic activity of The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Cis,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-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate, PDB code: 3m02 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 / 2.50
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 125.500, 125.500, 121.300, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 22.6

Other elements in 3m02:

The structure of The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Cis,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-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate (pdb code 3m02). 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-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate, PDB code: 3m02:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3m02

Go back to Magnesium Binding Sites List in 3m02
Magnesium binding site 1 out of 3 in the The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Cis,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-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg852

b:46.7
occ:1.00
 O A:HOH615 1.9 45.4 1.0
OD2 A:ASP301 2.3 42.4 1.0
O3A A:2CF549 2.8 84.3 1.0
OD1 A:ASP305 3.1 58.3 1.0
OB4 A:2CF549 3.1 81.2 1.0
PA A:2CF549 3.2 83.7 1.0
OB1 A:2CF549 3.3 80.5 1.0
CG A:ASP301 3.4 41.1 1.0
O1A A:2CF549 3.6 84.8 1.0
PB A:2CF549 3.6 78.9 1.0
OB2 A:2CF549 3.6 77.3 1.0
OD1 A:ASP301 3.8 39.5 1.0
CG A:ASP305 3.8 57.0 1.0
NH1 A:ARG264 3.9 75.0 1.0
OD2 A:ASP305 4.0 59.6 1.0
MG A:MG853 4.2 51.3 1.0
OD1 A:ASP302 4.3 51.5 1.0
CB A:ASP301 4.7 40.4 1.0
O2A A:2CF549 4.8 85.1 1.0
NH2 A:ARG264 4.8 73.1 1.0
CZ A:ARG264 4.8 73.4 1.0
O A:ASP301 4.9 41.8 1.0
C A:ASP301 4.9 42.9 1.0

Magnesium binding site 2 out of 3 in 3m02

Go back to Magnesium Binding Sites List in 3m02
Magnesium binding site 2 out of 3 in the The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Cis,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-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg853

b:51.3
occ:1.00
 OD2 A:ASP305 2.1 59.6 1.0
O A:HOH615 2.3 45.4 1.0
OD1 A:ASP301 2.3 39.5 1.0
OB2 A:2CF549 2.7 77.3 1.0
CG A:ASP305 3.2 57.0 1.0
OB1 A:2CF549 3.3 80.5 1.0
CG A:ASP301 3.3 41.1 1.0
OE2 A:GLU379 3.6 56.4 1.0
PB A:2CF549 3.7 78.9 1.0
OE1 A:GLU379 3.8 55.1 1.0
OD2 A:ASP301 3.8 42.4 1.0
OD1 A:ASP305 3.9 58.3 1.0
CD A:GLU379 4.0 54.2 1.0
CE1 A:TYR376 4.1 36.4 1.0
MG A:MG852 4.2 46.7 1.0
CB A:ASP305 4.2 55.4 1.0
CD1 A:TYR376 4.3 37.2 1.0
O A:HOH651 4.4 35.1 1.0
CB A:ASP301 4.6 40.4 1.0
O A:ASP301 4.7 41.8 1.0
OB3 A:2CF549 4.7 78.8 1.0
OB4 A:2CF549 4.8 81.2 1.0
CZ A:TYR376 4.9 37.9 1.0
CA A:ASP301 5.0 41.9 1.0

Magnesium binding site 3 out of 3 in 3m02

Go back to Magnesium Binding Sites List in 3m02
Magnesium binding site 3 out of 3 in the The Crystal Structure of 5-Epi-Aristolochene Synthase Complexed with (2-Cis,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-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg854

b:51.5
occ:1.00
 O A:HOH671 2.0 47.5 1.0
OE1 A:GLU452 2.4 69.3 1.0
OD1 A:ASP444 2.6 40.8 1.0
OD1 A:ASP445 2.8 38.4 1.0
OG1 A:THR448 2.9 49.1 1.0
OE2 A:GLU452 3.0 69.3 1.0
CD A:GLU452 3.0 69.1 1.0
NH2 A:ARG441 3.4 32.6 1.0
CG A:ASP444 3.7 38.7 1.0
O A:HOH670 3.9 38.9 1.0
CG A:ASP445 3.9 38.1 1.0
CA A:ASP445 3.9 37.0 1.0
OG1 A:THR460 4.0 54.8 1.0
O A:HOH672 4.1 36.4 1.0
N A:ASP445 4.2 36.2 1.0
CB A:THR448 4.2 49.0 1.0
OB3 A:2CF549 4.3 78.8 1.0
C A:ASP444 4.4 36.8 1.0
O A:ASP444 4.4 38.5 1.0
OD2 A:ASP444 4.4 40.7 1.0
O A:HOH640 4.4 53.2 1.0
CZ A:ARG441 4.5 29.6 1.0
CG A:GLU452 4.5 69.6 1.0
CB A:ASP445 4.5 37.8 1.0
O A:HOH638 4.7 37.4 1.0
OH A:TYR394 4.7 37.5 1.0
CB A:ASP444 4.8 35.9 1.0
OD2 A:ASP445 4.9 38.0 1.0
NE A:ARG441 4.9 30.0 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: Mon Dec 14 08:25:09 2020

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