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Magnesium in PDB 5lqu: Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide

Enzymatic activity of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide

All present enzymatic activity of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide:
2.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5lqu was solved by A.Ehler, C.Lerner, M.Ellermann, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.85 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.154, 61.571, 130.941, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 20.5

Other elements in 5lqu:

The structure of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Chlorine (Cl) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide (pdb code 5lqu). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5lqu:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 5lqu

Go back to Magnesium Binding Sites List in 5lqu
Magnesium binding site 1 out of 2 in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg302

b:14.4
occ:1.00
 OD1 A:ASP141 2.0 14.1 1.0
O A:HOH423 2.1 17.9 1.0
OD1 A:ASN170 2.1 13.7 1.0
O34 A:619301 2.1 13.6 1.0
O32 A:619301 2.1 13.4 1.0
OD2 A:ASP169 2.1 16.7 1.0
C31 A:619301 2.9 15.7 1.0
C33 A:619301 2.9 15.3 1.0
CG A:ASP141 3.0 16.4 1.0
CG A:ASN170 3.0 13.1 1.0
CG A:ASP169 3.2 15.2 1.0
OD2 A:ASP141 3.3 14.8 1.0
ND2 A:ASN170 3.4 13.9 1.0
NZ A:LYS144 3.8 12.9 1.0
CB A:ASP169 3.9 13.5 1.0
OE2 A:GLU199 4.1 15.5 1.0
OD1 A:ASP169 4.2 15.9 1.0
C20 A:619301 4.2 15.1 1.0
C23 A:619301 4.2 12.5 1.0
O A:MET40 4.2 18.6 1.0
CB A:ASN170 4.4 14.1 1.0
CB A:ASP141 4.4 15.4 1.0
CE A:LYS144 4.6 15.9 1.0
NZ A:LYS46 4.7 16.3 1.0
O A:ASP141 4.7 15.6 1.0
N17 A:619301 4.7 16.9 1.0
OE1 A:GLU199 4.8 16.4 1.0
CG2 A:VAL42 4.8 16.7 0.3
CD A:GLU199 4.9 14.0 1.0
CA A:ASP141 4.9 15.1 1.0
C18 A:619301 5.0 18.2 1.0

Magnesium binding site 2 out of 2 in 5lqu

Go back to Magnesium Binding Sites List in 5lqu
Magnesium binding site 2 out of 2 in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg302

b:13.7
occ:1.00
 O32 B:619301 2.1 14.0 1.0
O B:HOH428 2.1 15.4 1.0
O34 B:619301 2.1 13.7 1.0
OD1 B:ASP141 2.1 13.7 1.0
OD1 B:ASN170 2.1 12.9 1.0
OD2 B:ASP169 2.2 17.8 1.0
C31 B:619301 2.9 14.3 1.0
C33 B:619301 2.9 13.6 1.0
CG B:ASN170 3.0 13.4 1.0
CG B:ASP141 3.1 15.7 1.0
CG B:ASP169 3.3 16.2 1.0
ND2 B:ASN170 3.3 12.7 1.0
OD2 B:ASP141 3.3 15.9 1.0
NZ B:LYS144 3.7 15.1 1.0
CB B:ASP169 3.9 13.9 1.0
O B:HOH543 4.0 33.0 1.0
OE2 B:GLU199 4.1 14.2 1.0
C23 B:619301 4.2 12.0 1.0
C20 B:619301 4.2 14.5 1.0
OD1 B:ASP169 4.3 17.7 1.0
O B:MET40 4.3 17.2 1.0
CB B:ASN170 4.4 12.8 1.0
CB B:ASP141 4.5 13.7 1.0
CE B:LYS144 4.6 14.4 1.0
OE1 B:GLU199 4.7 14.5 1.0
NZ B:LYS46 4.7 18.6 1.0
N17 B:619301 4.7 15.5 1.0
O B:ASP141 4.8 14.8 1.0
CG2 B:VAL42 4.8 18.0 1.0
CD B:GLU199 4.9 17.0 1.0
CA B:ASP141 4.9 14.6 1.0
C18 B:619301 5.0 14.8 1.0

Reference:

C.Lerner, M.Ellermann, M.G.Rudolph. Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(Ethylamino)Purin-9-Yl]-3, 4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4-Fluorophenyl)-2, 3-Dihydroxybenzamide To Be Published.
Page generated: Tue Aug 12 14:39:29 2025

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