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Magnesium in PDB 3m00: Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate

Enzymatic activity of Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate

All present enzymatic activity of Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate:
4.2.3.9;

Protein crystallography data

The structure of Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate, PDB code: 3m00 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) 43.91 / 2.10
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 126.100, 126.100, 122.380, 90.00, 90.00, 90.00
R / Rfree (%) 22.1 / 25.9

Other elements in 3m00:

The structure of Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant 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 Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate (pdb code 3m00). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate, PDB code: 3m00:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3m00

Go back to Magnesium Binding Sites List in 3m00
Magnesium binding site 1 out of 3 in the Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant 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 Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg550

b:57.4
occ:1.00
 O A:HOH554 2.1 32.2 1.0
OG1 A:THR448 2.2 47.5 1.0
O A:HOH555 2.2 31.8 1.0
OE2 A:GLU452 2.2 64.6 1.0
O A:HOH556 2.2 47.3 1.0
OD1 A:ASP444 2.4 43.1 1.0
CD A:GLU452 2.8 64.1 1.0
OE1 A:GLU452 3.0 63.3 1.0
CB A:THR448 3.1 49.7 1.0
CG A:ASP444 3.3 42.3 1.0
OB3 A:2CF549 3.3 61.1 1.0
OD2 A:ASP444 3.5 42.8 1.0
CG2 A:THR448 3.6 50.0 1.0
O A:HOH836 3.7 64.0 1.0
CG A:GLU452 4.0 65.4 1.0
O A:ASP444 4.0 42.4 1.0
NH2 A:ARG441 4.2 33.3 1.0
OD1 A:ASP445 4.4 40.0 1.0
C A:ASP444 4.4 41.7 1.0
CA A:THR448 4.5 49.5 1.0
O A:THR448 4.7 53.0 1.0
CB A:ASP444 4.7 41.0 1.0
PB A:2CF549 4.7 57.3 1.0
C A:THR448 4.8 51.4 1.0
N A:ASP445 4.9 38.9 1.0
CA A:ASP445 4.9 40.6 1.0
OB1 A:2CF549 4.9 61.3 1.0
O A:HOH663 5.0 43.0 1.0

Magnesium binding site 2 out of 3 in 3m00

Go back to Magnesium Binding Sites List in 3m00
Magnesium binding site 2 out of 3 in the Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant 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 Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg551

b:43.9
occ:1.00
 O A:HOH566 1.7 54.4 1.0
O A:HOH562 2.0 54.9 1.0
OD2 A:ASP301 2.1 42.8 1.0
O A:HOH563 2.1 38.1 1.0
O3A A:2CF549 2.5 63.0 1.0
OD2 A:ASP305 2.7 63.3 1.0
CG A:ASP305 2.9 60.1 1.0
OB4 A:2CF549 3.1 62.4 1.0
CG A:ASP301 3.1 42.5 1.0
PA A:2CF549 3.1 60.0 1.0
OD1 A:ASP305 3.1 62.9 1.0
OB1 A:2CF549 3.4 61.3 1.0
OD1 A:ASP301 3.4 42.7 1.0
MG A:MG552 3.6 44.5 1.0
PB A:2CF549 3.7 57.3 1.0
O1A A:2CF549 3.7 64.7 1.0
OB2 A:2CF549 3.8 60.8 1.0
CB A:ASP305 3.8 57.4 1.0
OD1 A:ASP302 4.3 54.9 1.0
NH2 A:ARG264 4.4 64.0 1.0
CB A:ASP301 4.4 41.1 1.0
O A:HOH565 4.5 45.0 1.0
CZ A:ARG264 4.6 64.0 1.0
O A:HOH836 4.6 64.0 1.0
O2A A:2CF549 4.6 63.0 1.0
NH1 A:ARG264 4.7 65.0 1.0
O A:ASP301 4.7 41.4 1.0
C A:ASP301 4.8 42.6 1.0
N A:ASP302 4.9 44.7 1.0

Magnesium binding site 3 out of 3 in 3m00

Go back to Magnesium Binding Sites List in 3m00
Magnesium binding site 3 out of 3 in the Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant 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 Crystal Structure of 5-Epi-Aristolochene Synthase M4 Mutant Complexed with (2-Cis,6-Trans)-2-Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg552

b:44.5
occ:1.00
 O A:HOH566 2.0 54.4 1.0
OD1 A:ASP301 2.1 42.7 1.0
O A:HOH564 2.1 35.7 1.0
O A:HOH565 2.1 45.0 1.0
OD1 A:ASP305 2.3 62.9 1.0
OB2 A:2CF549 2.7 60.8 1.0
OB1 A:2CF549 3.0 61.3 1.0
CG A:ASP305 3.1 60.1 1.0
CG A:ASP301 3.1 42.5 1.0
OD2 A:ASP305 3.1 63.3 1.0
PB A:2CF549 3.5 57.3 1.0
OD2 A:ASP301 3.5 42.8 1.0
MG A:MG551 3.6 43.9 1.0
OE1 A:GLU379 3.7 54.6 1.0
O A:HOH553 4.0 36.3 1.0
CE1 A:TYR376 4.1 38.1 1.0
OE2 A:GLU379 4.4 52.0 1.0
CB A:ASP301 4.4 41.1 1.0
OB4 A:2CF549 4.4 62.4 1.0
O A:ASP301 4.4 41.4 1.0
CD A:GLU379 4.4 51.5 1.0
O A:HOH563 4.5 38.1 1.0
CD1 A:TYR376 4.5 38.5 1.0
CB A:ASP305 4.5 57.4 1.0
O1A A:2CF549 4.8 64.7 1.0
OB3 A:2CF549 4.8 61.1 1.0
CA A:ASP301 4.8 42.4 1.0
C A:ASP301 4.9 42.6 1.0
CZ A:TYR376 5.0 37.9 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 18:41:56 2024

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