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Fluorine in PDB 5p9n: Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A

Enzymatic activity of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A

All present enzymatic activity of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A, PDB code: 5p9n was solved by A.Ehler, R.Jakob-Roetne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.90 / 1.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.966, 54.033, 80.720, 90.00, 90.00, 90.00
R / Rfree (%) 13.9 / 18

Other elements in 5p9n:

The structure of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A 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 Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A (pdb code 5p9n). 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 Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A, PDB code: 5p9n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5p9n

Go back to Fluorine Binding Sites List in 5p9n
Fluorine binding site 1 out of 2 in the Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:14.2
occ:0.50
 F36 A:7JE307 0.0 14.2 0.5
F36 A:8JE308 0.0 14.2 0.5
C33 A:7JE307 1.4 12.8 0.5
C33 A:8JE308 1.4 12.8 0.5
C32 A:8JE308 2.3 12.2 0.5
C32 A:7JE307 2.3 12.2 0.5
C34 A:8JE308 2.4 14.0 0.5
C34 A:7JE307 2.4 14.0 0.5
C1 A:D1D305 3.2 15.2 0.2
S1 A:D1D305 3.4 12.0 0.2
C31 A:8JE308 3.6 11.6 0.5
C31 A:7JE307 3.6 11.6 0.5
C3' A:NHE304 3.6 17.1 0.4
C35 A:7JE307 3.6 12.5 0.5
C35 A:8JE308 3.6 12.5 0.5
C3' A:NHE304 3.7 16.5 0.4
C4' A:NHE304 3.9 19.3 0.4
C4' A:NHE304 4.0 18.5 0.4
S4 A:D1D305 4.1 13.1 0.2
C24 A:7JE307 4.1 11.3 0.5
C24 A:8JE308 4.1 11.3 0.5
C2 A:D1D305 4.6 17.4 0.2
C5' A:NHE304 4.7 18.7 0.4
C5' A:NHE304 4.8 18.4 0.4
C2' A:NHE304 5.0 18.6 0.4

Fluorine binding site 2 out of 2 in 5p9n

Go back to Fluorine Binding Sites List in 5p9n
Fluorine binding site 2 out of 2 in the Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:14.2
occ:0.50
 F36 A:8JE308 0.0 14.2 0.5
F36 A:7JE307 0.0 14.2 0.5
C33 A:7JE307 1.3 12.8 0.5
C33 A:8JE308 1.3 12.8 0.5
C32 A:8JE308 2.3 12.2 0.5
C32 A:7JE307 2.3 12.2 0.5
C34 A:8JE308 2.4 14.0 0.5
C34 A:7JE307 2.4 14.0 0.5
C1 A:D1D305 3.2 15.2 0.2
S1 A:D1D305 3.4 12.0 0.2
C31 A:8JE308 3.6 11.6 0.5
C31 A:7JE307 3.6 11.6 0.5
C3' A:NHE304 3.6 17.1 0.4
C35 A:7JE307 3.6 12.5 0.5
C35 A:8JE308 3.6 12.5 0.5
C3' A:NHE304 3.7 16.5 0.4
C4' A:NHE304 3.9 19.3 0.4
C4' A:NHE304 4.0 18.5 0.4
S4 A:D1D305 4.1 13.1 0.2
C24 A:7JE307 4.1 11.3 0.5
C24 A:8JE308 4.1 11.3 0.5
C2 A:D1D305 4.6 17.4 0.2
C5' A:NHE304 4.7 18.7 0.4
C5' A:NHE304 4.8 18.4 0.4
C2' A:NHE304 5.0 18.6 0.4

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: Sun Dec 13 12:30:39 2020

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