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Fluorine in PDB 7fu0: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One

Enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One

All present enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One:
2.7.7.86;

Protein crystallography data

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One, PDB code: 7fu0 was solved by L.Leibrock, J.Benz, K.Groebke-Zbinden, D.Hunziker, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 58.68 / 1.97
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 44.401, 58.681, 160.484, 90, 90, 90
R / Rfree (%) 21.6 / 28

Other elements in 7fu0:

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One (pdb code 7fu0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One, PDB code: 7fu0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7fu0

Go back to Fluorine Binding Sites List in 7fu0
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:38.3
occ:1.00
 F26 A:YTU602 0.0 38.3 1.0
C25 A:YTU602 1.4 40.7 1.0
F28 A:YTU602 2.2 42.3 1.0
F27 A:YTU602 2.2 37.6 1.0
C21 A:YTU602 2.4 34.4 1.0
C20 A:YTU602 2.6 31.4 1.0
OE2 A:GLU383 3.3 52.5 1.0
CE2 A:PHE443 3.5 35.9 1.0
N22 A:YTU602 3.6 31.1 1.0
CB A:LYS439 3.6 27.1 1.0
CD A:GLU383 3.7 34.7 1.0
CG A:GLU383 3.8 35.9 1.0
CB A:GLU383 3.9 28.8 1.0
CD A:LYS439 3.9 33.6 1.0
CD2 A:PHE443 3.9 33.0 1.0
C18 A:YTU602 4.1 35.1 1.0
CG A:LYS439 4.4 32.9 1.0
OE1 A:GLU383 4.4 46.4 1.0
C A:LYS439 4.6 29.6 1.0
CZ A:PHE443 4.6 32.4 1.0
C23 A:YTU602 4.7 30.9 1.0
CA A:LYS439 4.7 31.8 1.0
N A:THR440 4.8 34.0 1.0
O19 A:YTU602 4.8 35.1 1.0
O A:LYS439 4.9 25.1 1.0
N17 A:YTU602 4.9 32.2 1.0
O A:HOH714 4.9 29.0 1.0
CE1 A:PHE484 4.9 32.9 1.0

Fluorine binding site 2 out of 3 in 7fu0

Go back to Fluorine Binding Sites List in 7fu0
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:37.6
occ:1.00
 F27 A:YTU602 0.0 37.6 1.0
C25 A:YTU602 1.3 40.7 1.0
F28 A:YTU602 2.1 42.3 1.0
F26 A:YTU602 2.2 38.3 1.0
C21 A:YTU602 2.4 34.4 1.0
N22 A:YTU602 2.9 31.1 1.0
O A:HOH714 3.2 29.0 1.0
C20 A:YTU602 3.4 31.4 1.0
CD2 A:PHE443 3.4 33.0 1.0
CE2 A:PHE443 3.7 35.9 1.0
CB A:TYR483 3.8 27.8 1.0
CE1 A:PHE484 3.9 32.9 1.0
OG1 A:THR440 4.0 33.7 1.0
C23 A:YTU602 4.2 30.9 1.0
CA A:THR440 4.2 31.9 1.0
N A:THR440 4.3 34.0 1.0
CD1 A:PHE484 4.4 28.8 1.0
C A:LYS439 4.5 29.6 1.0
O A:LYS439 4.5 25.1 1.0
CG A:TYR483 4.5 30.2 1.0
CG A:PHE443 4.6 23.7 1.0
CB A:THR440 4.6 31.2 1.0
C18 A:YTU602 4.7 35.1 1.0
CB A:LYS439 4.7 27.1 1.0
CD2 A:TYR483 4.7 32.4 1.0
N17 A:YTU602 4.9 32.2 1.0
CZ A:PHE484 5.0 24.2 1.0

Fluorine binding site 3 out of 3 in 7fu0

Go back to Fluorine Binding Sites List in 7fu0
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Phenylphenyl)Methylamino]-5-(Trifluoromethyl)-4H-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:42.3
occ:1.00
 F28 A:YTU602 0.0 42.3 1.0
C25 A:YTU602 1.4 40.7 1.0
F27 A:YTU602 2.1 37.6 1.0
F26 A:YTU602 2.2 38.3 1.0
C21 A:YTU602 2.4 34.4 1.0
N22 A:YTU602 2.9 31.1 1.0
OG1 A:THR440 3.0 33.7 1.0
O A:HOH714 3.3 29.0 1.0
C20 A:YTU602 3.4 31.4 1.0
N A:THR440 3.5 34.0 1.0
CB A:LYS439 3.5 27.1 1.0
O A:TYR436 3.5 43.6 1.0
CA A:THR440 3.9 31.9 1.0
C A:LYS439 3.9 29.6 1.0
CB A:THR440 4.1 31.2 1.0
C23 A:YTU602 4.2 30.9 1.0
CD2 A:TYR436 4.2 51.2 1.0
CA A:TYR436 4.3 41.9 1.0
C A:TYR436 4.3 38.5 1.0
CA A:LYS439 4.3 31.8 1.0
O A:LYS439 4.5 25.1 1.0
CD A:LYS439 4.6 33.6 1.0
C18 A:YTU602 4.6 35.1 1.0
CG A:LYS439 4.7 32.9 1.0
CD2 A:PHE443 4.8 33.0 1.0
CB A:TYR436 4.8 49.4 1.0
CG A:TYR436 4.8 63.4 1.0
N17 A:YTU602 4.9 32.2 1.0
CE2 A:TYR436 4.9 44.8 1.0
CE2 A:PHE443 4.9 35.9 1.0

Reference:

K.Groebke-Zbinden, A.Vandemeulebroucke, M.Hilbert, M.G.Rudolph. Crystal Structure of A Human Cyclic Gmp-Amp Synthase Complex To Be Published.
Page generated: Fri Aug 2 07:12:45 2024

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