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Magnesium in PDB 3r6t: Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide, PDB code: 3r6t was solved by A.Ehler, D.Schlatter, M.Stihle, J.Benz, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.00 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.898, 55.991, 77.936, 90.00, 90.00, 90.00
R / Rfree (%) 10.6 / 13

Other elements in 3r6t:

The structure of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide also contains other interesting chemical elements:

Fluorine (F) 1 atom
Chlorine (Cl) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide (pdb code 3r6t). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide, PDB code: 3r6t:

Magnesium binding site 1 out of 1 in 3r6t

Go back to Magnesium Binding Sites List in 3r6t
Magnesium binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:5.1
occ:1.00
 OD1 A:ASP184 2.0 5.5 1.0
OD2 A:ASP212 2.0 5.1 1.0
O A:HOH634 2.0 6.3 1.0
O21 A:LU1307 2.1 5.2 1.0
O20 A:LU1307 2.1 5.2 1.0
OD1 A:ASN213 2.2 5.2 1.0
C9 A:LU1307 2.9 5.5 1.0
C3 A:LU1307 2.9 4.8 1.0
CG A:ASP184 3.0 5.0 1.0
CG A:ASP212 3.1 5.1 1.0
CG A:ASN213 3.1 4.9 1.0
OD2 A:ASP184 3.4 6.5 1.0
ND2 A:ASN213 3.4 5.8 1.0
CB A:ASP212 3.7 5.1 1.0
NZ A:LYS187 3.8 5.7 1.0
O A:HOH534 3.9 16.3 1.0
OD1 A:ASP212 4.1 5.4 1.0
C10 A:LU1307 4.2 5.4 1.0
OE2 A:GLU242 4.2 5.6 1.0
C2 A:LU1307 4.3 5.8 1.0
O A:MET83 4.3 6.6 1.0
CB A:ASP184 4.4 5.0 1.0
CB A:ASN213 4.5 4.8 1.0
CE A:LYS187 4.7 5.4 1.0
NZ A:LYS89 4.7 5.5 1.0
O A:ASP184 4.7 7.0 1.0
CG2 A:VAL85 4.8 7.5 0.4
N16 A:LU1307 4.8 6.3 1.0
OE1 A:GLU242 4.8 5.9 1.0
CA A:ASP184 4.9 4.2 1.0
CD A:GLU242 4.9 5.4 1.0

Reference:

M.Ellermann, C.Lerner, G.Burgy, A.Ehler, C.Bissantz, R.Jakob-Roetne, R.Paulini, O.Allemann, H.Tissot, D.Grunstein, M.Stihle, F.Diederich, M.G.Rudolph. Catechol-O-Methyltransferase in Complex with Substituted 3'-Deoxyribose Bisubstrate Inhibitors. Acta Crystallogr.,Sect.D V. 68 253 2012.
ISSN: ISSN 0907-4449
PubMed: 22349227
DOI: 10.1107/S0907444912001138
Page generated: Mon Dec 14 08:44:10 2020

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