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Fluorine 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:

Magnesium (Mg) 1 atom
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where 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:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5p8x

Go back to Fluorine Binding Sites List in 5p8x
Fluorine binding site 1 out of 2 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 Fluorine with other atoms in the F 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:F305

b:16.0
occ:0.50
 F17 A:75Z305 0.0 16.0 0.5
F17 A:75Z305 0.0 15.9 0.5
C14 A:75Z305 1.4 13.7 0.5
C14 A:75Z305 1.4 13.7 0.5
C13 A:75Z305 2.4 12.0 0.5
C13 A:75Z305 2.4 12.0 0.5
C15 A:75Z305 2.4 14.8 0.5
C15 A:75Z305 2.4 14.8 0.5
C4 A:D1D307 3.3 21.1 0.5
S4 A:D1D307 3.5 23.6 0.5
C12 A:75Z305 3.6 11.4 0.5
C12 A:75Z305 3.6 11.4 0.5
C16 A:75Z305 3.6 12.2 0.5
C16 A:75Z305 3.7 12.2 0.5
C4' A:NHE306 3.9 19.7 0.5
C5' A:NHE306 3.9 17.6 0.5
C5 A:75Z305 4.1 10.0 0.5
C5 A:75Z305 4.1 9.9 0.5
S1 A:D1D307 4.2 23.1 0.5
C3 A:D1D307 4.7 20.7 0.5
C1 A:D1D307 5.0 25.4 0.5

Fluorine binding site 2 out of 2 in 5p8x

Go back to Fluorine Binding Sites List in 5p8x
Fluorine binding site 2 out of 2 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 Fluorine with other atoms in the F binding site number 2 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:F305

b:15.9
occ:0.50
 F17 A:75Z305 0.0 15.9 0.5
F17 A:75Z305 0.0 16.0 0.5
C14 A:75Z305 1.3 13.7 0.5
C14 A:75Z305 1.4 13.7 0.5
C13 A:75Z305 2.4 12.0 0.5
C13 A:75Z305 2.4 12.0 0.5
C15 A:75Z305 2.4 14.8 0.5
C15 A:75Z305 2.4 14.8 0.5
C4 A:D1D307 3.3 21.1 0.5
S4 A:D1D307 3.5 23.6 0.5
C12 A:75Z305 3.6 11.4 0.5
C12 A:75Z305 3.6 11.4 0.5
C16 A:75Z305 3.6 12.2 0.5
C16 A:75Z305 3.6 12.2 0.5
C4' A:NHE306 3.9 19.7 0.5
C5' A:NHE306 3.9 17.6 0.5
C5 A:75Z305 4.1 10.0 0.5
C5 A:75Z305 4.1 9.9 0.5
S1 A:D1D307 4.2 23.1 0.5
C3 A:D1D307 4.7 20.7 0.5
C1 A:D1D307 5.0 25.4 0.5

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Thu Aug 1 12:38:24 2024

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