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Magnesium in PDB 5p8x: Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A, PDB code: 5p8x 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) 40.28 / 1.31
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.178, 54.172, 80.557, 90.00, 90.00, 90.00
R / Rfree (%) 13 / 15.6

Other elements in 5p8x:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A also contains other interesting chemical elements:

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

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A (pdb code 5p8x). 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 Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A, PDB code: 5p8x:

Magnesium binding site 1 out of 1 in 5p8x

Go back to Magnesium Binding Sites List in 5p8x
Magnesium binding site 1 out of 1 in the Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:10.4
occ:1.00
 OD2 A:ASP169 2.1 11.4 1.0
O A:HOH429 2.1 12.0 1.0
OD1 A:ASP141 2.1 10.4 1.0
O10 A:75Z305 2.1 10.9 0.5
O10 A:75Z305 2.1 11.0 0.5
O11 A:75Z305 2.1 10.9 0.5
O11 A:75Z305 2.1 10.9 0.5
OD1 A:ASN170 2.1 10.5 1.0
C9 A:75Z305 2.9 9.4 0.5
C9 A:75Z305 2.9 9.5 0.5
C8 A:75Z305 2.9 9.7 0.5
C8 A:75Z305 2.9 9.8 0.5
CG A:ASP141 3.0 10.6 1.0
CG A:ASN170 3.1 10.4 1.0
CG A:ASP169 3.1 11.9 1.0
OD2 A:ASP141 3.3 12.4 1.0
ND2 A:ASN170 3.4 11.1 1.0
CB A:ASP169 3.7 10.5 1.0
NZ A:LYS144 3.8 10.5 1.0
O A:HOH505 4.0 25.2 1.0
OD1 A:ASP169 4.2 12.4 1.0
C1 A:75Z305 4.2 9.8 0.5
C1 A:75Z305 4.2 9.9 0.5
OE2 A:GLU199 4.2 12.1 1.0
C2 A:75Z305 4.3 10.4 0.5
C2 A:75Z305 4.3 10.7 0.5
O A:MET40 4.3 13.5 1.0
CB A:ASP141 4.4 10.2 1.0
CB A:ASN170 4.5 10.6 1.0
O A:ASP141 4.7 11.8 1.0
CE A:LYS144 4.7 11.3 1.0
N18 A:75Z305 4.7 12.2 0.5
NZ A:LYS46 4.7 12.0 1.0
OE1 A:GLU199 4.8 12.3 1.0
CG2 A:VAL42 4.8 13.2 0.5
N18 A:75Z305 4.8 11.3 0.5
CA A:ASP141 4.9 9.4 1.0
CD A:GLU199 4.9 10.8 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Mon Sep 30 01:26:03 2024

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