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Magnesium in PDB 5pa3: Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One

Enzymatic activity of Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One

All present enzymatic activity of Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One:
2.1.1.6;

Protein crystallography data

The structure of Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One, PDB code: 5pa3 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) 44.64 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.577, 53.503, 80.997, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 20.8

Other elements in 5pa3:

The structure of Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One also contains other interesting chemical elements:

Potassium (K) 2 atoms
Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One (pdb code 5pa3). 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 Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One, PDB code: 5pa3:

Magnesium binding site 1 out of 1 in 5pa3

Go back to Magnesium Binding Sites List in 5pa3
Magnesium binding site 1 out of 1 in the Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 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 Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg307

b:13.7
occ:1.00
 OD2 A:ASP169 2.0 13.8 1.0
O A:HOH461 2.1 13.6 1.0
OD1 A:ASP141 2.1 12.9 1.0
O4 A:7JV302 2.1 14.4 1.0
OD1 A:ASN170 2.1 13.7 1.0
N10 A:7JV302 2.2 13.6 1.0
C6 A:7JV302 3.0 14.8 1.0
C9 A:7JV302 3.0 14.2 1.0
CG A:ASP141 3.0 13.0 1.0
CG A:ASN170 3.1 13.8 1.0
CG A:ASP169 3.1 14.8 1.0
C11 A:7JV302 3.2 14.8 1.0
OD2 A:ASP141 3.3 13.8 1.0
ND2 A:ASN170 3.4 12.8 1.0
CB A:ASP169 3.7 13.6 1.0
OD1 A:ASP169 4.1 14.2 1.0
O A:MET40 4.2 15.6 1.0
O A:HOH511 4.2 17.3 1.0
OE2 A:GLU199 4.2 14.9 1.0
C5 A:7JV302 4.3 13.8 1.0
C8 A:7JV302 4.3 14.2 1.0
CB A:ASN170 4.4 13.3 1.0
CB A:ASP141 4.4 13.6 1.0
N3 A:7JV302 4.5 14.5 1.0
NZ A:LYS46 4.6 16.5 1.0
OE1 A:GLU199 4.7 14.7 1.0
O A:ASP141 4.8 13.3 1.0
CD A:GLU199 4.9 15.9 1.0
C12 A:7JV302 4.9 15.1 1.0
CA A:ASP141 4.9 12.4 1.0
CA A:VAL42 5.0 16.5 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 01:56:03 2024

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