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Magnesium in PDB 5lqr: Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Ethylpurin-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-Ethylpurin-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-Ethylpurin-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-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5lqr 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) 30.94 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.746, 56.552, 78.056, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 16.9

Other elements in 5lqr:

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

Fluorine (F) 1 atom
Chlorine (Cl) 2 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-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide (pdb code 5lqr). 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 Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5lqr:

Magnesium binding site 1 out of 1 in 5lqr

Go back to Magnesium Binding Sites List in 5lqr
Magnesium binding site 1 out of 1 in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Ethylpurin-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-Ethylpurin-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:Mg301

b:5.7
occ:1.00
 O A:HOH421 2.1 7.1 1.0
O32 A:72W305 2.1 5.3 1.0
OD1 A:ASP141 2.1 5.6 1.0
OD2 A:ASP169 2.1 6.0 1.0
OD1 A:ASN170 2.1 5.6 1.0
O31 A:72W305 2.1 5.1 1.0
C17 A:72W305 2.9 4.5 1.0
C11 A:72W305 2.9 4.2 1.0
CG A:ASP141 3.1 5.3 1.0
CG A:ASN170 3.1 4.7 1.0
CG A:ASP169 3.2 6.3 1.0
OD2 A:ASP141 3.4 6.4 1.0
ND2 A:ASN170 3.4 5.2 1.0
CB A:ASP169 3.8 5.5 1.0
NZ A:LYS144 3.8 4.7 1.0
O A:HOH557 3.9 20.1 1.0
OD1 A:ASP169 4.2 6.0 1.0
OE2 A:GLU199 4.2 6.0 1.0
C18 A:72W305 4.2 6.3 1.0
C7 A:72W305 4.3 5.0 1.0
O A:MET40 4.3 8.7 1.0
CB A:ASP141 4.4 4.8 1.0
CB A:ASN170 4.5 4.5 1.0
O A:ASP141 4.7 7.3 1.0
CE A:LYS144 4.7 5.0 1.0
NZ A:LYS46 4.7 6.1 1.0
N26 A:72W305 4.8 5.9 1.0
OE1 A:GLU199 4.8 6.4 1.0
CA A:ASP141 4.9 4.5 1.0
CD A:GLU199 4.9 6.3 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-Ethylpurin-9-Yl)-3, 4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4-Fluorophenyl)-2, 3-Dihydroxybenzamide To Be Published.
Page generated: Tue Aug 12 14:39:22 2025

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