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Magnesium in PDB 5p9r: Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One

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

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

Protein crystallography data

The structure of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9r 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) 45.13 / 1.70
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.267, 159.965, 67.750, 90.00, 90.00, 90.00
R / Rfree (%) 22.4 / 25.4

Other elements in 5p9r:

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

Fluorine (F) 2 atoms
Chlorine (Cl) 3 atoms
Sodium (Na) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One (pdb code 5p9r). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9r:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 5p9r

Go back to Magnesium Binding Sites List in 5p9r
Magnesium binding site 1 out of 2 in the Humanized Rat Comt in Complex with 5-Chloro-6-(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 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:8.1
occ:1.00
O6 A:7JJ303 2.1 5.8 1.0
OD2 A:ASP169 2.1 8.9 1.0
OD1 A:ASP141 2.1 10.1 1.0
N16 A:7JJ303 2.2 7.2 1.0
OD1 A:ASN170 2.2 9.5 1.0
O A:HOH413 2.3 11.4 1.0
C3 A:7JJ303 2.9 8.5 1.0
C1 A:7JJ303 2.9 8.7 1.0
CG A:ASP141 3.1 9.4 1.0
CG A:ASN170 3.2 10.7 1.0
CG A:ASP169 3.2 9.1 1.0
C17 A:7JJ303 3.2 9.0 1.0
OD2 A:ASP141 3.3 11.3 1.0
ND2 A:ASN170 3.5 7.1 1.0
CB A:ASP169 3.8 8.1 1.0
OE2 A:GLU199 4.1 8.2 1.0
O A:HOH444 4.2 11.5 1.0
OD1 A:ASP169 4.2 8.8 1.0
C5 A:7JJ303 4.2 8.3 1.0
C2 A:7JJ303 4.3 7.6 1.0
CB A:ASP141 4.4 11.7 1.0
O A:MET40 4.5 15.1 1.0
N18 A:7JJ303 4.5 8.4 1.0
CB A:ASN170 4.5 9.9 1.0
O A:ASP141 4.7 11.7 1.0
NZ A:LYS46 4.8 9.1 1.0
OE1 A:GLU199 4.8 14.5 1.0
CA A:ASP141 4.8 7.7 1.0
CD A:GLU199 4.9 12.4 1.0
C19 A:7JJ303 5.0 9.2 1.0
C A:ASP169 5.0 6.8 1.0

Magnesium binding site 2 out of 2 in 5p9r

Go back to Magnesium Binding Sites List in 5p9r
Magnesium binding site 2 out of 2 in the Humanized Rat Comt in Complex with 5-Chloro-6-(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 2 of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg301

b:9.9
occ:1.00
O6 B:7JJ303 2.1 4.7 1.0
N16 B:7JJ303 2.1 12.0 1.0
OD1 B:ASP141 2.2 10.0 1.0
OD2 B:ASP169 2.2 11.0 1.0
OD1 B:ASN170 2.2 10.8 1.0
O B:HOH432 2.3 8.8 1.0
C3 B:7JJ303 2.8 7.2 1.0
C1 B:7JJ303 2.9 10.6 1.0
CG B:ASP141 3.1 11.0 1.0
CG B:ASN170 3.2 11.0 1.0
C17 B:7JJ303 3.2 9.2 1.0
CG B:ASP169 3.3 8.5 1.0
OD2 B:ASP141 3.4 10.1 1.0
ND2 B:ASN170 3.5 11.1 1.0
CB B:ASP169 3.9 7.3 1.0
C5 B:7JJ303 4.1 7.7 1.0
OE2 B:GLU199 4.2 6.3 1.0
C2 B:7JJ303 4.2 8.8 1.0
OD1 B:ASP169 4.3 10.7 1.0
O B:HOH431 4.3 12.6 1.0
O B:MET40 4.3 13.3 1.0
N18 B:7JJ303 4.5 11.0 1.0
CB B:ASP141 4.5 9.6 1.0
CB B:ASN170 4.5 16.1 1.0
OE1 B:GLU199 4.6 6.2 1.0
NZ B:LYS46 4.7 13.2 1.0
O B:ASP141 4.7 11.6 1.0
CD B:GLU199 4.8 7.9 1.0
CA B:ASP141 4.9 8.1 1.0
C19 B:7JJ303 4.9 11.4 1.0
C B:ASP169 5.0 12.5 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 Dec 14 21:03:38 2020

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