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Bromine 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
Fluorine (F) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine 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 Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7ftt

Go back to Bromine Binding Sites List in 7ftt
Bromine 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 Bromine with other atoms in the Br 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:Br602

b:49.4
occ:1.00
 BR23 A:YPU602 0.0 49.4 1.0
C22 A:YPU602 1.9 30.6 1.0
C21 A:YPU602 2.8 37.9 1.0
C24 A:YPU602 2.8 32.6 1.0
CE2 A:PHE443 3.6 40.7 1.0
CD2 A:PHE443 3.6 31.8 1.0
CB A:LYS439 3.7 37.1 1.0
C25 A:YPU602 4.1 49.3 1.0
C3 A:YPU602 4.1 32.2 1.0
N A:THR440 4.2 32.6 1.0
C A:LYS439 4.2 20.6 1.0
OG1 A:THR440 4.3 41.4 1.0
CA A:THR440 4.5 21.0 1.0
O A:LYS439 4.5 22.5 1.0
CE2 A:PHE484 4.5 15.3 1.0
CB A:GLU383 4.6 24.9 1.0
CG A:LYS439 4.6 41.1 1.0
CA A:LYS439 4.6 20.3 1.0
C2 A:YPU602 4.7 45.2 1.0
CD A:GLU383 4.8 45.9 1.0
NZ A:LYS439 4.8 41.9 1.0
OE2 A:GLU383 4.9 60.5 1.0
OE1 A:GLU383 4.9 50.3 1.0
CZ A:PHE443 4.9 36.8 1.0
CG A:PHE443 4.9 26.9 1.0

Bromine binding site 2 out of 2 in 7ftt

Go back to Bromine Binding Sites List in 7ftt
Bromine 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 Bromine with other atoms in the Br 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:Br602

b:49.3
occ:1.00
 BR23 B:YPU602 0.0 49.3 1.0
C22 B:YPU602 1.9 45.5 1.0
C21 B:YPU602 2.8 34.6 1.0
C24 B:YPU602 2.8 27.4 1.0
CE2 B:PHE443 3.4 31.9 1.0
CD2 B:PHE443 3.5 30.0 1.0
CB B:LYS439 3.8 26.4 1.0
C25 B:YPU602 4.1 37.4 1.0
N B:THR440 4.1 28.3 1.0
C3 B:YPU602 4.1 36.8 1.0
CE1 B:PHE484 4.2 29.4 1.0
C B:LYS439 4.2 29.9 1.0
OE2 B:GLU383 4.3 54.0 1.0
OG1 B:THR440 4.3 33.2 1.0
CB B:GLU383 4.4 32.0 1.0
CA B:THR440 4.5 23.9 1.0
O B:LYS439 4.5 44.5 1.0
C2 B:YPU602 4.7 47.4 1.0
CA B:LYS439 4.7 25.4 1.0
CD B:LYS439 4.7 39.1 1.0
CZ B:PHE443 4.7 34.9 1.0
CZ B:PHE484 4.8 21.8 1.0
CG B:GLU383 4.8 37.3 1.0
CG B:LYS439 4.8 30.2 1.0
CD B:GLU383 4.8 36.7 1.0
CG B:PHE443 4.9 30.0 1.0
CE B:LYS439 4.9 38.5 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: Thu Jul 11 03:53:58 2024

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