Magnesium in PDB 5p9d: Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(5-Imidazol-1-Ylpentyl)Benzamide at 1.42A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(5-Imidazol-1-Ylpentyl)Benzamide at 1.42A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(5-Imidazol-1-Ylpentyl)Benzamide at 1.42A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(5-Imidazol-1-Ylpentyl)Benzamide at 1.42A, PDB code: 5p9d was solved by A.Ehler, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.69 / 1.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.982, 53.958, 80.794, 90.00, 90.00, 90.00
R / Rfree (%) 21.5 / 25.5

Other elements in 5p9d:

The structure of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(5-Imidazol-1-Ylpentyl)Benzamide at 1.42A also contains other interesting chemical elements:

Fluorine (F) 1 atom
Potassium (K) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(5-Imidazol-1-Ylpentyl)Benzamide at 1.42A (pdb code 5p9d). 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 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(5-Imidazol-1-Ylpentyl)Benzamide at 1.42A, PDB code: 5p9d:

Magnesium binding site 1 out of 1 in 5p9d

Go back to Magnesium Binding Sites List in 5p9d
Magnesium binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(5-Imidazol-1-Ylpentyl)Benzamide at 1.42A


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 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(5-Imidazol-1-Ylpentyl)Benzamide at 1.42A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:5.5
occ:1.00
 OD2 A:ASP169 2.0 5.2 1.0
O A:HOH424 2.0 6.8 1.0
OD1 A:ASP141 2.0 4.9 1.0
O19 A:77R302 2.1 7.6 1.0
OD1 A:ASN170 2.2 5.9 1.0
O18 A:77R302 2.2 4.6 1.0
C6 A:77R302 2.9 3.2 1.0
C2 A:77R302 2.9 3.9 1.0
CG A:ASP141 3.0 5.8 1.0
CG A:ASP169 3.1 4.8 1.0
CG A:ASN170 3.1 5.8 1.0
OD2 A:ASP141 3.4 7.1 1.0
ND2 A:ASN170 3.4 5.5 1.0
CB A:ASP169 3.7 6.0 1.0
NZ A:LYS144 3.9 5.1 1.0
O A:HOH518 3.9 14.5 1.0
OD1 A:ASP169 4.1 5.6 1.0
C9 A:77R302 4.2 4.2 1.0
OE2 A:GLU199 4.2 6.8 1.0
C1 A:77R302 4.3 4.5 1.0
O A:MET40 4.4 7.3 1.0
CB A:ASP141 4.4 5.1 1.0
CB A:ASN170 4.5 3.6 1.0
O A:ASP141 4.7 8.1 1.0
CG1 A:VAL42 4.7 6.7 0.5
CE A:LYS144 4.7 8.2 1.0
NZ A:LYS46 4.8 7.7 1.0
OE1 A:GLU199 4.8 6.3 1.0
N15 A:77R302 4.8 6.0 1.0
CA A:ASP141 4.8 4.0 1.0
CD A:GLU199 4.9 6.6 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Mon Dec 14 21:03:34 2020

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