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Magnesium in PDB 5p9s: Humanized Rat Comt in Complex with 8-Hydroxy-6-[3-Methyl-5-(4- Methylpiperazine-1-Carbonyl)Thiophen-2-Yl]-3H-Quinazolin-4-One

Enzymatic activity of Humanized Rat Comt in Complex with 8-Hydroxy-6-[3-Methyl-5-(4- Methylpiperazine-1-Carbonyl)Thiophen-2-Yl]-3H-Quinazolin-4-One

All present enzymatic activity of Humanized Rat Comt in Complex with 8-Hydroxy-6-[3-Methyl-5-(4- Methylpiperazine-1-Carbonyl)Thiophen-2-Yl]-3H-Quinazolin-4-One:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Comt in Complex with 8-Hydroxy-6-[3-Methyl-5-(4- Methylpiperazine-1-Carbonyl)Thiophen-2-Yl]-3H-Quinazolin-4-One, PDB code: 5p9s was solved by A.Ehler, R.Jakob-Roetne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.35 / 2.30
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 50.517, 50.517, 168.856, 90.00, 90.00, 120.00
R / Rfree (%) 20.6 / 25.8

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Humanized Rat Comt in Complex with 8-Hydroxy-6-[3-Methyl-5-(4- Methylpiperazine-1-Carbonyl)Thiophen-2-Yl]-3H-Quinazolin-4-One (pdb code 5p9s). 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 8-Hydroxy-6-[3-Methyl-5-(4- Methylpiperazine-1-Carbonyl)Thiophen-2-Yl]-3H-Quinazolin-4-One, PDB code: 5p9s:

Magnesium binding site 1 out of 1 in 5p9s

Go back to Magnesium Binding Sites List in 5p9s
Magnesium binding site 1 out of 1 in the Humanized Rat Comt in Complex with 8-Hydroxy-6-[3-Methyl-5-(4- Methylpiperazine-1-Carbonyl)Thiophen-2-Yl]-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 8-Hydroxy-6-[3-Methyl-5-(4- Methylpiperazine-1-Carbonyl)Thiophen-2-Yl]-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg302

b:41.1
occ:1.00
 OD2 A:ASP169 2.0 39.6 1.0
OD1 A:ASP141 2.1 38.1 1.0
O A:HOH413 2.1 39.6 1.0
N17 A:7JK303 2.2 39.8 1.0
O11 A:7JK303 2.2 40.9 1.0
OD1 A:ASN170 2.3 39.6 1.0
C13 A:7JK303 2.9 39.5 1.0
C16 A:7JK303 2.9 39.2 1.0
CG A:ASP141 3.0 40.0 1.0
CG A:ASP169 3.2 39.6 1.0
CG A:ASN170 3.2 36.7 1.0
C18 A:7JK303 3.3 40.2 1.0
OD2 A:ASP141 3.3 36.2 1.0
ND2 A:ASN170 3.4 37.3 1.0
CB A:ASP169 3.8 35.6 1.0
OD1 A:ASP169 4.2 38.7 1.0
C12 A:7JK303 4.2 43.2 1.0
C15 A:7JK303 4.3 43.4 1.0
OE2 A:GLU199 4.3 43.7 1.0
O A:MET40 4.4 45.0 1.0
CB A:ASP141 4.4 35.1 1.0
N10 A:7JK303 4.5 39.0 1.0
CB A:ASN170 4.6 39.2 1.0
OE1 A:GLU199 4.7 46.5 1.0
NZ A:LYS46 4.7 45.4 1.0
O A:ASP141 4.8 41.6 1.0
CA A:ASP141 4.9 36.7 1.0
CA A:VAL42 4.9 43.1 1.0
C A:ASP169 4.9 38.6 1.0
CD A:GLU199 4.9 47.1 1.0
C19 A:7JK303 5.0 42.7 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: Tue Aug 12 17:56:25 2025

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