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Fluorine in PDB 5p9w: Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide, PDB code: 5p9w 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) 45.15 / 1.43
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.814, 54.366, 81.040, 90.00, 90.00, 90.00
R / Rfree (%) 15.8 / 19.1

Other elements in 5p9w:

The structure of Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide 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 Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide (pdb code 5p9w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide, PDB code: 5p9w:

Fluorine binding site 1 out of 1 in 5p9w

Go back to Fluorine Binding Sites List in 5p9w
Fluorine binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:14.6
occ:1.00
 F38 A:7JN304 0.0 14.6 1.0
C35 A:7JN304 1.4 13.0 1.0
C37 A:7JN304 2.3 12.8 1.0
C36 A:7JN304 2.4 10.2 1.0
S4 A:D1D308 3.5 30.0 0.5
C4 A:D1D308 3.5 24.9 0.5
C30 A:7JN304 3.6 10.1 1.0
C31 A:7JN304 3.6 10.0 1.0
C5' A:NHE309 3.8 14.3 0.5
C4' A:NHE309 4.0 17.9 0.5
C27 A:7JN304 4.1 8.0 1.0
S1 A:D1D308 4.1 28.4 0.5
C3' A:NHE309 4.6 15.8 0.5
C3 A:D1D308 4.8 23.8 0.5

Reference:

C.Lerner, R.Jakob-Roetne, K.Groebke-Zbinden, B.Buettelmann, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Thu Aug 1 12:45:26 2024

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