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Bromine in PDB 7ftz: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid

Enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid

All present enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid:
2.7.7.86;

Protein crystallography data

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid, PDB code: 7ftz 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) 83.27 / 2.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 219.007, 46.955, 88.973, 90, 110.62, 90
R / Rfree (%) 22.3 / 27.2

Other elements in 7ftz:

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid (pdb code 7ftz). 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 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid, PDB code: 7ftz:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7ftz

Go back to Bromine Binding Sites List in 7ftz
Bromine binding site 1 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid


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 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br602

b:59.1
occ:1.00
 BR26 A:YQQ602 0.0 59.1 1.0
C25 A:YQQ602 1.9 57.4 1.0
C27 A:YQQ602 2.8 56.1 1.0
C24 A:YQQ602 2.9 55.5 1.0
CB A:LYS439 3.6 35.8 1.0
CE2 A:PHE443 3.9 39.4 1.0
CG A:GLU383 3.9 54.0 1.0
CD A:LYS439 4.1 59.6 1.0
OE2 A:GLU383 4.2 53.6 1.0
C20 A:YQQ602 4.2 53.6 1.0
C23 A:YQQ602 4.2 56.1 1.0
OG1 A:THR440 4.3 40.9 1.0
N A:THR440 4.3 36.3 1.0
CD2 A:PHE443 4.3 37.4 1.0
CD A:GLU383 4.3 71.9 1.0
C A:LYS439 4.4 37.3 1.0
CE2 A:PHE484 4.5 46.0 1.0
CG A:LYS439 4.6 43.9 1.0
CB A:GLU383 4.6 45.6 1.0
CD1 A:TYR436 4.6 56.5 1.0
O A:TYR436 4.6 43.8 1.0
O A:HOH702 4.6 32.3 1.0
CA A:LYS439 4.6 33.2 1.0
C21 A:YQQ602 4.7 53.6 1.0
O A:LYS439 4.8 36.1 1.0
CA A:THR440 4.8 36.5 1.0

Bromine binding site 2 out of 2 in 7ftz

Go back to Bromine Binding Sites List in 7ftz
Bromine binding site 2 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid


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 2- [2-[3-[[(5-Bromo-2-Hydroxybenzoyl)Amino]Methyl]Anilino]-1,3-Thiazol- 4-Yl]Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br602

b:63.0
occ:1.00
 BR26 B:YQQ602 0.0 63.0 1.0
C25 B:YQQ602 2.0 61.4 1.0
C27 B:YQQ602 2.9 58.7 1.0
C24 B:YQQ602 2.9 58.2 1.0
CB B:LYS439 3.6 32.3 1.0
CE2 B:PHE443 3.9 39.0 1.0
CG B:GLU383 3.9 55.7 1.0
CD B:LYS439 4.1 43.8 1.0
OE2 B:GLU383 4.2 62.5 1.0
C20 B:YQQ602 4.2 55.1 1.0
C23 B:YQQ602 4.2 56.5 1.0
CD B:GLU383 4.3 67.5 1.0
CD2 B:PHE443 4.3 36.5 1.0
OG1 B:THR440 4.3 43.5 1.0
N B:THR440 4.3 36.3 1.0
C B:LYS439 4.4 38.8 1.0
CE2 B:PHE484 4.5 45.1 1.0
O B:HOH704 4.5 43.6 1.0
CG B:LYS439 4.5 30.9 1.0
CB B:GLU383 4.6 49.2 1.0
CD1 B:TYR436 4.6 58.9 1.0
O B:TYR436 4.6 42.8 1.0
CA B:LYS439 4.6 33.1 1.0
C21 B:YQQ602 4.7 53.9 1.0
CA B:THR440 4.8 36.2 1.0
O B:LYS439 4.8 39.2 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 03:54:34 2024

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