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Fluorine in PDB 7ftm: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid

Enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-(4-Fluoroanilino)-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-(4-Fluoroanilino)-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-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid, PDB code: 7ftm was solved by L.Leibrock, J.Benz, K.Groebke-Zbinden, M.Brunner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.84 / 1.70
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 48.268, 59.837, 125.041, 90, 90, 90
R / Rfree (%) 19 / 23.2

Other elements in 7ftm:

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid 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- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid (pdb code 7ftm). 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- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid, PDB code: 7ftm:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7ftm

Go back to Fluorine Binding Sites List in 7ftm
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid


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- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:55.7
occ:0.50
 F13 A:YO6601 0.0 55.7 0.5
C16 A:YO6601 0.8 59.6 0.5
C11 A:YO6601 1.3 59.7 0.5
C11 A:YO6601 1.7 61.5 0.5
C15 A:YO6601 2.1 61.3 0.5
F13 A:YO6601 2.2 61.6 0.5
C16 A:YO6601 2.3 62.7 0.5
C17 A:YO6601 2.3 61.9 0.5
C17 A:YO6601 3.0 62.2 0.5
C10 A:YO6601 3.2 63.6 0.5
CD1 A:ILE485 3.3 38.6 1.0
O A:LEU377 3.3 34.7 1.0
ND2 A:ASN482 3.4 34.8 1.0
C14 A:YO6601 3.6 62.1 0.5
C14 A:YO6601 3.6 63.5 0.5
C15 A:YO6601 3.6 63.4 0.5
CB A:ALA247 3.7 39.1 1.0
CG A:ARG376 4.0 46.6 1.0
CD A:ARG376 4.1 51.4 1.0
C10 A:YO6601 4.1 65.6 0.5
C A:LEU377 4.2 36.5 1.0
CG A:ASN482 4.3 36.3 1.0
NE A:ARG376 4.4 62.9 1.0
CB A:LEU377 4.4 31.7 1.0
O A:HOH701 4.4 51.9 1.0
N7 A:YO6601 4.5 66.2 0.5
CG1 A:ILE485 4.6 33.6 1.0
N A:LEU377 4.6 31.7 1.0
CA A:LEU377 4.7 31.6 1.0
OD1 A:ASN482 4.7 32.1 1.0
CA A:ALA247 4.8 40.2 1.0

Fluorine binding site 2 out of 3 in 7ftm

Go back to Fluorine Binding Sites List in 7ftm
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid


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- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:61.6
occ:0.50
 F13 A:YO6601 0.0 61.6 0.5
C11 A:YO6601 1.3 61.5 0.5
F13 A:YO6601 2.2 55.7 0.5
C17 A:YO6601 2.3 62.2 0.5
C16 A:YO6601 2.4 59.6 0.5
C17 A:YO6601 2.8 61.9 0.5
C11 A:YO6601 2.9 59.7 0.5
O A:LEU377 3.0 34.7 1.0
ND2 A:ASN482 3.6 34.8 1.0
C14 A:YO6601 3.6 62.1 0.5
C A:LEU377 3.6 36.5 1.0
C15 A:YO6601 3.6 61.3 0.5
O A:HOH722 3.6 39.0 1.0
CD2 A:PHE379 3.6 31.6 1.0
CD1 A:ILE485 3.8 38.6 1.0
CE2 A:PHE379 4.0 35.0 1.0
CA A:SER378 4.1 28.0 1.0
N A:SER378 4.1 30.4 1.0
C10 A:YO6601 4.1 63.6 0.5
C14 A:YO6601 4.2 63.5 0.5
CB A:LEU377 4.2 31.7 1.0
OD1 A:ASN482 4.2 32.1 1.0
C16 A:YO6601 4.3 62.7 0.5
CG A:ASN482 4.3 36.3 1.0
N A:PHE379 4.4 29.3 1.0
CA A:LEU377 4.5 31.6 1.0
O A:HOH701 4.5 51.9 1.0
C A:SER378 4.6 32.6 1.0
CG1 A:ILE485 4.7 33.6 1.0
OH A:TYR436 4.8 35.0 1.0
CG A:PHE379 4.8 33.6 1.0

Fluorine binding site 3 out of 3 in 7ftm

Go back to Fluorine Binding Sites List in 7ftm
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid


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- [2-(4-Fluoroanilino)-1,3-Thiazol-4-Yl]Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:59.8
occ:1.00
 F13 A:YO6602 0.0 59.8 1.0
C11 A:YO6602 1.3 65.6 1.0
C16 A:YO6602 2.3 64.3 1.0
C17 A:YO6602 2.4 63.6 1.0
CD2 A:LEU165 3.4 34.6 1.0
CD A:LYS164 3.4 62.6 1.0
O A:GLU515 3.5 48.5 1.0
C15 A:YO6602 3.6 63.7 1.0
C14 A:YO6602 3.6 60.4 1.0
CG A:LEU165 3.6 35.0 1.0
CB A:PHE516 3.9 36.7 1.0
CB A:LYS164 3.9 52.2 1.0
CG A:LYS164 4.0 60.1 1.0
CD2 A:PHE516 4.1 47.9 1.0
C10 A:YO6602 4.1 63.3 1.0
CE A:LYS164 4.1 64.0 1.0
C A:GLU515 4.2 50.2 1.0
O A:GLY161 4.3 91.1 1.0
CD2 A:PHE519 4.3 31.8 1.0
CG A:PHE516 4.3 39.8 1.0
N A:LEU165 4.4 32.4 1.0
CD1 A:LEU165 4.5 32.4 1.0
NZ A:LYS164 4.6 63.7 1.0
O A:PHE516 4.8 38.8 1.0
N A:PHE516 4.8 41.7 1.0
C A:LYS164 4.8 38.8 1.0
CA A:PHE516 4.8 36.0 1.0
CB A:LEU165 4.8 28.7 1.0
CA A:LYS164 4.9 44.5 1.0
CA A:GLU515 5.0 55.2 1.0
CA A:LEU165 5.0 28.3 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 07:11:05 2024

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