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Magnesium in PDB 5lqk: Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide

Enzymatic activity of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide

All present enzymatic activity of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide:
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-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide, PDB code: 5lqk 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) 42.69 / 2.24
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 70.424, 85.384, 79.234, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 28.1

Other elements in 5lqk:

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

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-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide (pdb code 5lqk). 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-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide, PDB code: 5lqk:

Magnesium binding site 1 out of 1 in 5lqk

Go back to Magnesium Binding Sites List in 5lqk
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-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide


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-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:26.8
occ:1.00
 O A:HOH408 1.8 29.8 1.0
O27 A:72M304 1.9 30.2 1.0
OD1 A:ASN170 1.9 28.2 1.0
OD1 A:ASP141 2.0 29.5 1.0
OD2 A:ASP169 2.2 27.9 1.0
O28 A:72M304 2.4 30.2 1.0
C21 A:72M304 2.9 29.5 1.0
CG A:ASP141 3.0 30.2 1.0
C24 A:72M304 3.0 29.5 1.0
CG A:ASN170 3.0 28.5 1.0
OD2 A:ASP141 3.2 30.9 1.0
CG A:ASP169 3.2 28.8 1.0
ND2 A:ASN170 3.5 27.8 1.0
NZ A:LYS144 3.7 28.4 1.0
CB A:ASP169 3.8 29.7 1.0
OE2 A:GLU199 4.1 31.0 1.0
C19 A:72M304 4.2 29.9 1.0
OD1 A:ASP169 4.3 30.5 1.0
CB A:ASN170 4.3 28.3 1.0
C22 A:72M304 4.4 28.9 1.0
CB A:ASP141 4.4 31.4 1.0
O A:ASP141 4.5 31.2 1.0
O A:MET40 4.5 31.1 1.0
CE A:LYS144 4.6 29.4 1.0
N17 A:72M304 4.6 30.2 1.0
OE1 A:GLU199 4.7 33.3 1.0
CA A:ASP141 4.8 30.4 1.0
NZ A:LYS46 4.8 32.3 1.0
CD A:GLU199 4.8 32.5 1.0
C18 A:72M304 4.9 30.0 1.0
C A:ASP169 5.0 30.5 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of Comt To Be Published.
Page generated: Sun Sep 29 20:27:09 2024

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