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Fluorine in PDB 5q0a: Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea

Enzymatic activity of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea

All present enzymatic activity of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea:
3.1.3.11;

Protein crystallography data

The structure of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea, PDB code: 5q0a was solved by A.Ruf, C.Joseph, A.Alker, D.Banner, T.Tetaz, J.Benz, B.Kuhn, M.G.Rudolph, H.Yang, C.Shao, S.K.Burley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.15 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.611, 84.335, 279.525, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea (pdb code 5q0a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea, PDB code: 5q0a:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 5q0a

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Fluorine binding site 1 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:56.0
occ:1.00
 F16 A:96D401 0.0 56.0 1.0
C15 A:96D401 1.4 55.2 1.0
F17 A:96D401 2.3 56.2 1.0
O14 A:96D401 2.3 46.0 1.0
C12 A:96D401 2.8 37.0 1.0
C13 A:96D401 2.9 32.9 1.0
CG A:LEU30 3.4 34.1 1.0
N A:THR31 3.5 44.2 1.0
CD1 A:LEU34 3.5 41.4 1.0
C A:LEU30 3.5 39.6 1.0
CA A:THR31 3.6 39.8 1.0
OG1 A:THR31 3.6 57.4 1.0
O A:LEU30 3.6 38.0 1.0
CD2 A:LEU30 3.8 29.1 1.0
CG1 A:VAL17 3.9 53.6 1.0
CB A:LEU30 3.9 33.6 1.0
C11 A:96D401 4.1 40.0 1.0
CB A:THR31 4.2 49.9 1.0
CG A:LEU34 4.2 39.1 1.0
C8 A:96D401 4.2 46.5 1.0
O A:VAL17 4.3 40.6 1.0
CA A:LEU30 4.4 35.3 1.0
O6 A:96D401 4.5 47.0 1.0
CD1 A:LEU30 4.6 27.0 1.0
CB A:LEU34 4.7 42.7 1.0
C A:THR31 4.8 34.4 1.0
CB A:VAL17 4.9 37.8 1.0
SD A:MET177 4.9 64.1 1.0

Fluorine binding site 2 out of 8 in 5q0a

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Fluorine binding site 2 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:56.2
occ:1.00
 F17 A:96D401 0.0 56.2 1.0
C15 A:96D401 1.3 55.2 1.0
O14 A:96D401 2.0 46.0 1.0
F16 A:96D401 2.3 56.0 1.0
C12 A:96D401 3.3 37.0 1.0
O A:VAL17 3.5 40.6 1.0
CB A:GLU20 3.6 44.9 1.0
SD A:MET177 3.7 64.1 1.0
CA A:VAL17 3.7 35.7 1.0
CD1 A:LEU34 3.7 41.4 1.0
CG1 A:VAL17 3.7 53.6 1.0
CE A:MET177 3.9 56.5 1.0
CB A:VAL17 4.0 37.8 1.0
C A:VAL17 4.0 43.1 1.0
CG2 A:VAL17 4.0 29.3 1.0
C13 A:96D401 4.1 32.9 1.0
C11 A:96D401 4.2 40.0 1.0
CG A:GLU20 4.2 50.1 1.0
OG1 A:THR31 4.8 57.4 1.0
CA A:GLU20 4.9 43.3 1.0
N A:GLY21 4.9 50.5 1.0
N A:VAL17 5.0 37.8 1.0
CG A:LEU34 5.0 39.1 1.0

Fluorine binding site 3 out of 8 in 5q0a

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Fluorine binding site 3 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:48.9
occ:1.00
 F16 B:96D401 0.0 48.9 1.0
C15 B:96D401 1.3 53.3 1.0
F17 B:96D401 2.0 50.7 1.0
O14 B:96D401 2.1 54.2 1.0
O B:VAL17 3.4 34.7 1.0
C12 B:96D401 3.4 45.0 1.0
CD1 B:LEU34 3.5 25.6 1.0
CG1 B:VAL17 3.6 36.9 1.0
CA B:VAL17 3.6 28.8 1.0
SD B:MET177 3.8 56.1 1.0
CB B:GLU20 3.8 43.5 1.0
CB B:VAL17 3.9 32.8 1.0
CG2 B:VAL17 3.9 26.6 1.0
C B:VAL17 3.9 40.0 1.0
CE B:MET177 4.1 46.8 1.0
C13 B:96D401 4.1 41.6 1.0
C11 B:96D401 4.4 42.5 1.0
CG B:GLU20 4.5 49.6 1.0
OG1 B:THR31 4.6 28.3 1.0
CG B:LEU34 4.8 27.6 1.0
N B:GLY21 4.8 41.1 1.0
N B:VAL17 4.9 28.7 1.0
CA B:GLU20 4.9 41.0 1.0

Fluorine binding site 4 out of 8 in 5q0a

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Fluorine binding site 4 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:50.7
occ:1.00
 F17 B:96D401 0.0 50.7 1.0
C15 B:96D401 1.3 53.3 1.0
F16 B:96D401 2.0 48.9 1.0
O14 B:96D401 2.2 54.2 1.0
C12 B:96D401 2.8 45.0 1.0
C13 B:96D401 2.9 41.6 1.0
OG1 B:THR31 3.2 28.3 1.0
CA B:THR31 3.5 36.5 1.0
N B:THR31 3.6 37.6 1.0
CD1 B:LEU34 3.6 25.6 1.0
CG1 B:VAL17 3.6 36.9 1.0
C B:LEU30 3.8 32.5 1.0
CG B:LEU30 3.8 30.6 1.0
O B:LEU30 3.9 29.6 1.0
O B:VAL17 3.9 34.7 1.0
CB B:THR31 3.9 39.8 1.0
CD2 B:LEU30 4.1 36.5 1.0
C11 B:96D401 4.1 42.5 1.0
CB B:LEU30 4.2 28.8 1.0
C8 B:96D401 4.2 39.9 1.0
CG B:LEU34 4.4 27.6 1.0
O6 B:96D401 4.5 43.2 1.0
CB B:VAL17 4.6 32.8 1.0
C B:VAL17 4.6 40.0 1.0
CA B:LEU30 4.6 32.3 1.0
CA B:VAL17 4.7 28.8 1.0
CG2 B:THR31 4.7 34.4 1.0
C B:THR31 4.8 37.2 1.0
CG2 B:VAL17 4.9 26.6 1.0
CB B:LEU34 4.9 26.1 1.0
N B:GLY21 4.9 41.1 1.0
SD B:MET177 5.0 56.1 1.0

Fluorine binding site 5 out of 8 in 5q0a

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Fluorine binding site 5 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:49.8
occ:1.00
 F16 C:96D401 0.0 49.8 1.0
C15 C:96D401 1.3 54.0 1.0
F17 C:96D401 2.0 55.1 1.0
O14 C:96D401 2.3 47.5 1.0
C12 C:96D401 3.0 43.5 1.0
C13 C:96D401 3.1 40.3 1.0
CD1 C:LEU34 3.3 43.2 1.0
CG C:LEU30 3.6 50.3 1.0
OG1 C:THR31 3.6 36.8 1.0
N C:THR31 3.6 39.4 1.0
CG1 C:VAL17 3.7 25.7 1.0
CA C:THR31 3.7 40.6 1.0
C C:LEU30 3.7 38.3 1.0
O C:LEU30 3.7 34.2 1.0
CD2 C:LEU30 3.8 58.2 1.0
CB C:LEU30 4.0 38.7 1.0
CG C:LEU34 4.2 38.3 1.0
CB C:THR31 4.3 40.8 1.0
C11 C:96D401 4.3 38.1 1.0
O C:VAL17 4.3 37.5 1.0
C8 C:96D401 4.4 40.8 1.0
CA C:LEU30 4.5 40.8 1.0
O6 C:96D401 4.6 36.7 1.0
CB C:VAL17 4.7 31.0 1.0
SD C:MET177 4.7 61.2 1.0
CB C:LEU34 4.7 38.6 1.0
CD1 C:LEU30 4.8 40.9 1.0
C C:THR31 5.0 35.5 1.0
CA C:VAL17 5.0 30.9 1.0
C C:VAL17 5.0 33.5 1.0

Fluorine binding site 6 out of 8 in 5q0a

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Fluorine binding site 6 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:55.1
occ:1.00
 F17 C:96D401 0.0 55.1 1.0
C15 C:96D401 1.3 54.0 1.0
F16 C:96D401 2.0 49.8 1.0
O14 C:96D401 2.2 47.5 1.0
O C:VAL17 3.1 37.5 1.0
CG1 C:VAL17 3.1 25.7 1.0
CA C:VAL17 3.4 30.9 1.0
C12 C:96D401 3.5 43.5 1.0
CB C:VAL17 3.5 31.0 1.0
C C:VAL17 3.6 33.5 1.0
CB C:GLU20 3.7 45.3 1.0
CD1 C:LEU34 3.7 43.2 1.0
CG2 C:VAL17 3.8 21.8 1.0
SD C:MET177 4.1 61.2 1.0
C13 C:96D401 4.1 40.3 1.0
CE C:MET177 4.2 53.2 1.0
OG1 C:THR31 4.4 36.8 1.0
CG C:GLU20 4.6 62.1 1.0
N C:GLY21 4.6 47.6 1.0
C11 C:96D401 4.6 38.1 1.0
N C:VAL17 4.7 35.7 1.0
CA C:GLU20 4.8 43.0 1.0
C C:GLU20 4.9 39.0 1.0
N C:MET18 4.9 38.6 1.0
O C:PHE16 4.9 43.3 1.0
CG C:LEU34 5.0 38.3 1.0

Fluorine binding site 7 out of 8 in 5q0a

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Fluorine binding site 7 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:52.4
occ:1.00
 F16 D:96D401 0.0 52.4 1.0
C15 D:96D401 1.3 47.3 1.0
O14 D:96D401 2.2 44.2 1.0
F17 D:96D401 2.2 51.0 1.0
C12 D:96D401 2.7 37.6 1.0
C13 D:96D401 2.9 37.4 1.0
CD1 D:LEU34 3.2 26.3 1.0
OG1 D:THR31 3.6 31.6 1.0
CG D:LEU30 3.6 33.8 1.0
N D:THR31 3.8 41.7 1.0
CD2 D:LEU30 3.8 32.0 1.0
CA D:THR31 3.8 39.3 1.0
C D:LEU30 3.8 36.2 1.0
O D:LEU30 3.9 40.0 1.0
C11 D:96D401 3.9 35.0 1.0
CG1 D:VAL17 3.9 36.0 1.0
CG D:LEU34 4.1 30.7 1.0
CB D:LEU30 4.1 34.0 1.0
C8 D:96D401 4.2 42.7 1.0
O D:VAL17 4.3 30.0 1.0
CB D:THR31 4.3 39.7 1.0
SD D:MET177 4.5 62.1 1.0
CA D:LEU30 4.6 31.4 1.0
O6 D:96D401 4.6 40.4 1.0
CB D:LEU34 4.7 30.3 1.0
CB D:VAL17 4.8 27.7 1.0
CD1 D:LEU30 4.9 31.8 1.0
C10 D:96D401 4.9 41.3 1.0
CG2 D:VAL17 5.0 33.4 1.0
C D:VAL17 5.0 28.7 1.0
CA D:VAL17 5.0 24.6 1.0

Fluorine binding site 8 out of 8 in 5q0a

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Fluorine binding site 8 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy)Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:51.0
occ:1.00
 F17 D:96D401 0.0 51.0 1.0
C15 D:96D401 1.3 47.3 1.0
O14 D:96D401 2.0 44.2 1.0
F16 D:96D401 2.2 52.4 1.0
C12 D:96D401 3.3 37.6 1.0
O D:VAL17 3.4 30.0 1.0
CD1 D:LEU34 3.5 26.3 1.0
CA D:VAL17 3.6 24.6 1.0
SD D:MET177 3.7 62.1 1.0
CG1 D:VAL17 3.7 36.0 1.0
CE D:MET177 3.7 58.7 1.0
CB D:GLU20 3.7 49.8 1.0
CG2 D:VAL17 3.9 33.4 1.0
CB D:VAL17 3.9 27.7 1.0
C D:VAL17 3.9 28.7 1.0
C13 D:96D401 4.1 37.4 1.0
C11 D:96D401 4.2 35.0 1.0
CG D:GLU20 4.4 54.3 1.0
N D:GLY21 4.7 39.1 1.0
N D:VAL17 4.8 30.3 1.0
OG1 D:THR31 4.8 31.6 1.0
CG D:LEU34 4.9 30.7 1.0
CA D:GLU20 4.9 43.0 1.0
O D:PHE16 4.9 38.9 1.0

Reference:

A.Ruf, C.Joseph, A.Alker, D.Banner, T.Tetaz, J.Benz, B.Kuhn, M.G.Rudolph. Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Cyanopyrazin-2-Yl)-3-[3-(Difluoromethoxy) Phenyl]Sulfonylurea To Be Published.
Page generated: Tue Jul 15 06:04:38 2025

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