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Magnesium in PDB 5p93: Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A, PDB code: 5p93 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) 44.88 / 1.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.939, 53.909, 80.984, 90.00, 90.00, 90.00
R / Rfree (%) 11.4 / 13.5

Other elements in 5p93:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A 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 Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A (pdb code 5p93). 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 Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A, PDB code: 5p93:

Magnesium binding site 1 out of 1 in 5p93

Go back to Magnesium Binding Sites List in 5p93
Magnesium binding site 1 out of 1 in the Humanized Rat Catechol O-Methyltransferase in Complex with Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A


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 Single Conformation of 5-(4-Fluorophenyl)-2,3-Dihydroxy-N-[2-(3-Pyridin-4- Yl-1H-1,2,4-Triazol-5-Yl)Ethyl]Benzamide at 1.24A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:6.9
occ:1.00
 OD1 A:ASP141 2.1 7.0 1.0
O A:HOH426 2.1 7.9 1.0
OD2 A:ASP169 2.1 7.3 1.0
O14 A:76S306 2.1 6.9 1.0
OD1 A:ASN170 2.1 7.1 1.0
O15 A:76S306 2.1 7.7 1.0
C1 A:76S306 2.9 7.0 1.0
C6 A:76S306 2.9 7.6 1.0
CG A:ASP141 3.0 7.1 1.0
CG A:ASN170 3.1 6.5 1.0
CG A:ASP169 3.2 7.3 1.0
OD2 A:ASP141 3.3 8.6 1.0
ND2 A:ASN170 3.4 7.4 1.0
CB A:ASP169 3.7 6.6 1.0
NZ A:LYS144 3.8 7.3 1.0
O A:HOH520 4.0 17.2 1.0
OD1 A:ASP169 4.2 7.5 1.0
C2 A:76S306 4.2 7.8 1.0
OE2 A:GLU199 4.2 7.6 1.0
C5 A:76S306 4.3 8.8 1.0
O A:MET40 4.3 9.0 1.0
CB A:ASP141 4.4 6.8 1.0
CB A:ASN170 4.4 6.5 1.0
O A:ASP141 4.6 8.1 1.0
CE A:LYS144 4.7 7.5 1.0
CG2 A:VAL42 4.8 8.7 0.5
OE1 A:GLU199 4.8 7.9 1.0
N17 A:76S306 4.8 10.3 1.0
CA A:ASP141 4.8 6.2 1.0
NZ A:LYS46 4.8 8.1 1.0
CD A:GLU199 4.9 7.4 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Mon Sep 30 01:26:47 2024

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