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Fluorine in PDB 7ftt: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide

Enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide

All present enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide:
2.7.7.86;

Protein crystallography data

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide, PDB code: 7ftt was solved by L.Leibrock, J.Benz, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.15 / 2.24
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 218.774, 46.229, 89.751, 90, 110.39, 90
R / Rfree (%) 20.9 / 28.7

Other elements in 7ftt:

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Bromine (Br) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide (pdb code 7ftt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide, PDB code: 7ftt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7ftt

Go back to Fluorine Binding Sites List in 7ftt
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide


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 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:46.0
occ:1.00
 F19 A:YPU602 0.0 46.0 1.0
C8 A:YPU602 1.4 36.2 1.0
C7 A:YPU602 2.3 33.9 1.0
C9 A:YPU602 2.4 23.3 1.0
C6 A:YPU602 2.8 41.3 1.0
CD1 A:ILE485 3.2 31.1 1.0
CB A:ALA247 3.5 48.1 1.0
C12 A:YPU602 3.6 39.6 1.0
C10 A:YPU602 3.6 31.7 1.0
ND2 A:ASN482 3.9 36.6 1.0
CE2 A:PHE488 4.0 40.9 1.0
C11 A:YPU602 4.1 47.6 1.0
CD2 A:PHE488 4.2 41.8 1.0
CA A:ALA247 4.2 33.2 1.0
N5 A:YPU602 4.2 37.0 1.0
O A:ALA247 4.2 54.1 1.0
O A:LEU377 4.5 35.0 1.0
CG1 A:ILE485 4.5 31.2 1.0
CG A:ASN482 4.5 32.3 1.0
N A:LEU377 4.7 32.4 1.0
C A:ALA247 4.7 39.5 1.0
CB A:ARG376 4.8 44.5 1.0
O20 A:YPU602 4.8 37.2 1.0
CZ A:PHE488 4.8 40.4 1.0
CD A:ARG376 4.9 37.0 1.0
OD1 A:ASN482 4.9 39.2 1.0
CB A:LEU377 5.0 40.7 1.0
C4 A:YPU602 5.0 33.1 1.0

Fluorine binding site 2 out of 2 in 7ftt

Go back to Fluorine Binding Sites List in 7ftt
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide


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 5- Bromo-N-[[2-Fluoro-5-(1-Methylpyrazol-4-Yl)Phenyl]Methyl]-2- Hydroxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:60.9
occ:1.00
 F19 B:YPU602 0.0 60.9 1.0
C8 B:YPU602 1.3 41.2 1.0
C7 B:YPU602 2.3 40.5 1.0
C9 B:YPU602 2.3 40.8 1.0
C6 B:YPU602 2.8 32.8 1.0
CD1 B:ILE485 3.1 30.6 1.0
CB B:ALA247 3.2 53.5 1.0
C12 B:YPU602 3.6 40.6 1.0
C10 B:YPU602 3.6 47.1 1.0
ND2 B:ASN482 3.9 29.8 1.0
C11 B:YPU602 4.1 42.5 1.0
O B:ALA247 4.2 61.3 1.0
N5 B:YPU602 4.2 37.9 1.0
CA B:ALA247 4.3 44.8 1.0
CG B:ARG376 4.3 38.6 1.0
CG B:ASN482 4.3 27.8 1.0
CG1 B:ILE485 4.5 33.1 1.0
CD2 B:PHE488 4.5 38.2 1.0
OD1 B:ASN482 4.5 37.1 1.0
CE2 B:PHE488 4.6 40.1 1.0
C B:ALA247 4.7 54.5 1.0
N B:LEU377 4.7 50.6 1.0
O20 B:YPU602 4.8 39.1 1.0
OH B:TYR436 4.8 54.5 1.0
CB B:ILE485 4.9 34.1 1.0
O B:LEU377 4.9 34.7 1.0
CG B:PHE488 5.0 36.5 1.0
C4 B:YPU602 5.0 37.9 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 07:12:24 2024

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