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Magnesium in PDB 5p9e: Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A, PDB code: 5p9e 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) 40.45 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.861, 53.716, 80.902, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 18.4

Other elements in 5p9e:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A (pdb code 5p9e). 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 N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A, PDB code: 5p9e:

Magnesium binding site 1 out of 1 in 5p9e

Go back to Magnesium Binding Sites List in 5p9e
Magnesium binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A


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 N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:3.9
occ:1.00
 O A:HOH429 2.0 4.9 1.0
OD1 A:ASP141 2.1 4.7 1.0
OD2 A:ASP169 2.1 4.1 1.0
O14 A:77S304 2.1 3.4 0.5
O15 A:77S304 2.2 6.1 0.5
OD1 A:ASN170 2.2 4.1 1.0
O14 A:77S304 2.2 6.5 0.5
O15 A:77S304 2.3 3.8 0.5
C1 A:77S304 2.9 3.4 0.5
C6 A:77S304 3.0 6.5 0.5
C1 A:77S304 3.0 6.2 0.5
C6 A:77S304 3.0 3.9 0.5
CG A:ASP141 3.0 4.7 1.0
CG A:ASN170 3.1 4.0 1.0
CG A:ASP169 3.1 4.2 1.0
OD2 A:ASP141 3.3 4.5 1.0
ND2 A:ASN170 3.4 4.4 1.0
CB A:ASP169 3.7 4.2 1.0
NZ A:LYS144 3.8 5.1 1.0
O A:HOH526 3.9 21.1 1.0
OD1 A:ASP169 4.1 4.2 1.0
OE2 A:GLU199 4.2 5.2 1.0
C2 A:77S304 4.2 3.5 0.5
C5 A:77S304 4.3 6.5 0.5
C2 A:77S304 4.3 6.3 0.5
O A:MET40 4.3 6.3 1.0
C5 A:77S304 4.4 4.0 0.5
CB A:ASP141 4.4 4.5 1.0
CB A:ASN170 4.5 4.6 1.0
N17 A:77S304 4.6 7.2 0.5
O A:ASP141 4.7 5.1 1.0
CE A:LYS144 4.7 5.5 1.0
CG2 A:VAL42 4.7 6.7 0.7
NZ A:LYS46 4.8 5.5 1.0
CA A:ASP141 4.8 4.6 1.0
OE1 A:GLU199 4.8 5.2 1.0
N17 A:77S304 4.8 4.9 0.5
CD A:GLU199 4.9 5.4 1.0
C16 A:77S304 5.0 7.0 0.5
C A:ASP169 5.0 4.2 1.0
CA A:ASP169 5.0 4.2 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Mon Sep 30 01:28:36 2024

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