Atomistry » Fluorine » PDB 5pzl-5qbz » 5q0a
Atomistry »
  Fluorine »
    PDB 5pzl-5qbz »
      5q0a »

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

Go back to Fluorine Binding Sites List in 5q0a
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

Go back to Fluorine Binding Sites List in 5q0a
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

Go back to Fluorine Binding Sites List in 5q0a
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

Go back to Fluorine Binding Sites List in 5q0a
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

Go back to Fluorine Binding Sites List in 5q0a
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

Go back to Fluorine Binding Sites List in 5q0a
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

Go back to Fluorine Binding Sites List in 5q0a
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

Go back to Fluorine Binding Sites List in 5q0a
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: Thu Aug 1 12:49:29 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy