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Magnesium in PDB 5p9o: Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One

Enzymatic activity of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One

All present enzymatic activity of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9o 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) 45.40 / 1.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.711, 54.666, 81.533, 90.00, 90.00, 90.00
R / Rfree (%) 14.9 / 18.8

Other elements in 5p9o:

The structure of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One also contains other interesting chemical elements:

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

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One (pdb code 5p9o). 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 Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9o:

Magnesium binding site 1 out of 1 in 5p9o

Go back to Magnesium Binding Sites List in 5p9o
Magnesium binding site 1 out of 1 in the Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg309

b:6.8
occ:1.00
 OD2 A:ASP169 2.0 7.3 1.0
O A:HOH422 2.1 7.4 1.0
OD1 A:ASP141 2.1 6.7 1.0
O05 A:7JF301 2.1 7.3 1.0
OD1 A:ASN170 2.1 7.7 1.0
N20 A:7JF301 2.2 7.0 1.0
C04 A:7JF301 2.9 7.1 1.0
C15 A:7JF301 3.0 6.6 1.0
CG A:ASP141 3.0 6.4 1.0
CG A:ASP169 3.1 7.7 1.0
CG A:ASN170 3.1 7.5 1.0
C19 A:7JF301 3.2 7.5 1.0
OD2 A:ASP141 3.3 7.7 1.0
ND2 A:ASN170 3.4 7.9 1.0
CB A:ASP169 3.7 7.8 1.0
OD1 A:ASP169 4.2 7.8 1.0
O A:HOH522 4.2 9.5 1.0
OE2 A:GLU199 4.2 7.6 1.0
O A:MET40 4.2 8.4 1.0
C01 A:7JF301 4.2 6.8 1.0
C16 A:7JF301 4.3 7.1 1.0
CB A:ASP141 4.4 6.6 1.0
N18 A:7JF301 4.4 7.4 1.0
CB A:ASN170 4.5 7.8 1.0
F06 A:7JF301 4.7 7.6 1.0
NZ A:LYS46 4.7 8.5 1.0
OE1 A:GLU199 4.8 7.9 1.0
O A:ASP141 4.8 7.2 1.0
CA A:ASP141 4.9 6.7 1.0
CD A:GLU199 4.9 8.1 1.0
C17 A:7JF301 5.0 7.2 1.0
C A:ASP169 5.0 6.9 1.0

Reference:

C.Lerner, R.Jakob-Roetne, K.Groebke-Zbinden, B.Buettelmann, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Mon Sep 30 01:28:49 2024

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