Atomistry » Fluorine » PDB 5p94-5pzl » 5p9w
Atomistry »
  Fluorine »
    PDB 5p94-5pzl »
      5p9w »

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: Tue Jul 15 06:01:34 2025

Last articles

Mg in 4JHD
Mg in 4JH6
Mg in 4JH8
Mg in 4JH7
Mg in 4JH3
Mg in 4JH5
Mg in 4JF2
Mg in 4JH2
Mg in 4JH1
Mg in 4JEJ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy