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Bromine in PDB 5q05: 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea, PDB code: 5q05 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) 29.12 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.728, 285.434, 83.912, 90.00, 97.47, 90.00
R / Rfree (%) 18.7 / 24

Bromine Binding Sites:

The binding sites of Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea (pdb code 5q05). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea, PDB code: 5q05:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5q05

Go back to Bromine Binding Sites List in 5q05
Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:43.3
occ:0.66
 BR19 A:95S401 0.0 43.3 0.7
C13 A:95S401 1.9 53.5 1.0
C14 A:95S401 2.9 50.0 1.0
S5 A:95S401 3.1 49.5 1.0
SD A:MET18 3.7 45.6 1.0
CA C:GLY28 3.8 29.1 1.0
CG A:MET18 3.8 36.2 1.0
CB A:MET18 3.8 34.3 1.0
O C:GLY28 3.9 30.4 1.0
CG2 C:THR31 4.0 34.1 1.0
S5 C:95S401 4.1 44.6 1.0
N11 A:95S401 4.1 49.5 1.0
C3 A:95S401 4.2 51.3 1.0
C13 C:95S401 4.3 47.6 1.0
C C:GLY28 4.3 31.1 1.0
CB C:THR31 4.3 34.1 1.0
CG C:GLN32 4.4 45.7 1.0
CG A:ARG22 4.5 47.8 1.0
CD A:ARG22 4.5 56.3 1.0
C3 C:95S401 4.6 47.5 1.0
CA A:MET18 4.6 41.6 1.0
O17 C:95S401 4.7 43.5 1.0
C14 C:95S401 4.7 44.8 1.0
CD C:GLN32 4.8 39.8 1.0
O A:MET18 4.8 38.3 1.0
BR19 C:95S401 4.8 40.6 0.7
CE A:MET18 4.9 54.5 1.0
N11 C:95S401 4.9 40.2 1.0
C A:MET18 5.0 41.6 1.0
N C:GLY28 5.0 43.3 1.0
O C:THR27 5.0 39.0 1.0

Bromine binding site 2 out of 8 in 5q05

Go back to Bromine Binding Sites List in 5q05
Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:47.4
occ:0.69
 BR19 B:95S401 0.0 47.4 0.7
C13 B:95S401 1.9 51.5 1.0
C14 B:95S401 2.9 53.4 1.0
S5 B:95S401 3.1 40.9 1.0
O D:GLY28 3.5 34.6 1.0
CA D:GLY28 3.6 31.2 1.0
SD B:MET18 3.8 47.1 1.0
CG B:MET18 3.9 31.7 1.0
S5 D:95S401 4.0 48.9 1.0
CB B:MET18 4.0 31.7 1.0
C D:GLY28 4.0 28.2 1.0
N11 B:95S401 4.1 47.7 1.0
CG B:ARG22 4.2 35.4 1.0
CG2 D:THR31 4.2 31.9 1.0
C3 B:95S401 4.2 52.2 1.0
CG D:GLN32 4.2 33.2 1.0
C13 D:95S401 4.3 54.2 1.0
CD B:ARG22 4.3 45.9 1.0
CB D:THR31 4.4 34.6 1.0
O17 D:95S401 4.7 34.3 1.0
BR19 D:95S401 4.7 47.6 0.8
C3 D:95S401 4.7 48.4 1.0
CA B:MET18 4.7 38.6 1.0
CD D:GLN32 4.7 50.3 1.0
CE B:MET18 4.8 60.8 1.0
O B:MET18 4.8 46.4 1.0
C14 D:95S401 4.9 50.6 1.0
N D:GLN32 4.9 28.9 1.0
N D:GLY28 4.9 43.0 1.0

Bromine binding site 3 out of 8 in 5q05

Go back to Bromine Binding Sites List in 5q05
Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:40.6
occ:0.66
 BR19 C:95S401 0.0 40.6 0.7
C13 C:95S401 1.9 47.6 1.0
C14 C:95S401 2.9 44.8 1.0
S5 C:95S401 3.1 44.6 1.0
SD C:MET18 3.5 41.1 1.0
CG C:MET18 3.7 38.7 1.0
CB C:MET18 3.8 36.4 1.0
O A:GLY28 3.8 42.2 1.0
CA A:GLY28 3.9 41.6 1.0
N11 C:95S401 4.1 40.2 1.0
CG A:GLN32 4.1 23.2 1.0
S5 A:95S401 4.2 49.5 1.0
CG2 A:THR31 4.2 25.6 1.0
C3 C:95S401 4.2 47.5 1.0
C A:GLY28 4.3 39.8 1.0
CG C:ARG22 4.3 44.4 1.0
CB A:THR31 4.4 32.8 1.0
CD C:ARG22 4.4 46.3 1.0
C13 A:95S401 4.5 53.5 1.0
CA C:MET18 4.5 40.2 1.0
CD A:GLN32 4.5 36.1 1.0
CE C:MET18 4.7 50.6 1.0
O C:MET18 4.7 41.1 1.0
NE2 A:GLN32 4.7 31.1 1.0
BR19 A:95S401 4.8 43.3 0.7
O17 A:95S401 4.8 42.2 1.0
C3 A:95S401 4.9 51.3 1.0
N A:GLN32 4.9 24.9 1.0
C C:MET18 4.9 34.6 1.0

Bromine binding site 4 out of 8 in 5q05

Go back to Bromine Binding Sites List in 5q05
Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:47.6
occ:0.79
 BR19 D:95S401 0.0 47.6 0.8
C13 D:95S401 1.9 54.2 1.0
C14 D:95S401 2.9 50.6 1.0
S5 D:95S401 3.1 48.9 1.0
CA B:GLY28 3.7 37.8 1.0
O B:GLY28 3.8 39.1 1.0
S5 B:95S401 3.9 40.9 1.0
CG2 B:THR31 4.0 32.7 1.0
SD D:MET18 4.0 48.5 1.0
CG D:MET18 4.0 41.6 1.0
N11 D:95S401 4.1 50.0 1.0
CB D:MET18 4.1 35.8 1.0
CB B:THR31 4.2 30.5 1.0
C3 D:95S401 4.2 48.4 1.0
C B:GLY28 4.2 38.3 1.0
C13 B:95S401 4.3 51.5 1.0
CG B:GLN32 4.4 47.6 1.0
O17 B:95S401 4.5 39.8 1.0
CG D:ARG22 4.6 50.5 1.0
CD D:ARG22 4.6 56.3 1.0
BR19 B:95S401 4.7 47.4 0.7
C3 B:95S401 4.7 52.2 1.0
CA D:MET18 4.8 34.4 1.0
CD B:GLN32 4.9 55.5 1.0
OG1 B:THR31 4.9 31.0 1.0
O D:MET18 5.0 32.1 1.0
N B:GLY28 5.0 47.8 1.0
C14 B:95S401 5.0 53.4 1.0
N B:GLN32 5.0 31.2 1.0
O B:THR27 5.0 35.8 1.0

Bromine binding site 5 out of 8 in 5q05

Go back to Bromine Binding Sites List in 5q05
Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br401

b:37.9
occ:0.66
 BR19 E:95S401 0.0 37.9 0.7
C13 E:95S401 1.9 46.5 1.0
C14 E:95S401 2.9 42.4 1.0
S5 E:95S401 3.1 39.6 1.0
O G:GLY28 3.8 34.6 1.0
CA G:GLY28 3.9 38.8 1.0
CG E:MET18 3.9 38.1 1.0
CB E:MET18 3.9 39.4 1.0
SD E:MET18 4.0 50.2 1.0
CG2 G:THR31 4.1 28.1 1.0
N11 E:95S401 4.1 50.4 1.0
S5 G:95S401 4.2 42.1 1.0
C3 E:95S401 4.2 49.0 1.0
C G:GLY28 4.3 34.3 1.0
C13 G:95S401 4.3 52.5 1.0
CG E:ARG22 4.4 54.2 1.0
CG G:GLN32 4.4 27.4 1.0
CB G:THR31 4.4 22.2 1.0
CD E:ARG22 4.4 57.2 1.0
CA E:MET18 4.6 40.6 1.0
O17 G:95S401 4.7 47.2 1.0
BR19 G:95S401 4.7 44.8 0.7
C3 G:95S401 4.7 48.6 1.0
O E:MET18 4.8 42.4 1.0
C14 G:95S401 4.8 44.8 1.0
CD G:GLN32 4.9 39.8 1.0
N G:GLN32 5.0 33.2 1.0

Bromine binding site 6 out of 8 in 5q05

Go back to Bromine Binding Sites List in 5q05
Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br401

b:48.6
occ:0.71
 BR19 F:95S401 0.0 48.6 0.7
C13 F:95S401 1.9 59.0 1.0
C14 F:95S401 2.9 48.6 1.0
S5 F:95S401 3.1 60.7 1.0
CG F:MET18 3.8 50.2 1.0
SD F:MET18 3.8 49.5 1.0
CA H:GLY28 3.9 45.8 1.0
O H:GLY28 3.9 49.9 1.0
CB F:MET18 3.9 50.1 1.0
S5 H:95S401 4.0 52.1 1.0
CG2 H:THR31 4.0 30.3 1.0
N11 F:95S401 4.1 46.0 1.0
C3 F:95S401 4.2 48.4 1.0
C13 H:95S401 4.3 53.1 1.0
C H:GLY28 4.3 50.6 1.0
CG H:GLN32 4.3 41.2 1.0
CB H:THR31 4.3 39.7 1.0
BR19 H:95S401 4.6 49.7 0.7
CA F:MET18 4.6 44.8 1.0
CG F:ARG22 4.7 52.0 1.0
C3 H:95S401 4.7 55.8 1.0
CD H:GLN32 4.7 46.1 1.0
CE F:MET18 4.8 55.5 1.0
CD F:ARG22 4.8 56.4 1.0
O F:MET18 4.8 43.5 1.0
O17 H:95S401 4.9 37.2 1.0
C14 H:95S401 4.9 52.5 1.0
N H:GLN32 4.9 34.1 1.0

Bromine binding site 7 out of 8 in 5q05

Go back to Bromine Binding Sites List in 5q05
Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br401

b:44.8
occ:0.72
 BR19 G:95S401 0.0 44.8 0.7
C13 G:95S401 1.9 52.5 1.0
C14 G:95S401 2.9 44.8 1.0
S5 G:95S401 3.1 42.1 1.0
SD G:MET18 3.6 51.4 1.0
CG G:MET18 3.7 40.1 1.0
CA E:GLY28 3.8 40.9 1.0
O E:GLY28 3.8 41.8 1.0
CB G:MET18 3.8 26.6 1.0
S5 E:95S401 3.9 39.6 1.0
CG2 E:THR31 4.0 26.2 1.0
N11 G:95S401 4.1 39.3 1.0
CG G:ARG22 4.2 58.2 1.0
C E:GLY28 4.2 45.5 1.0
C3 G:95S401 4.2 48.6 1.0
CG E:GLN32 4.3 38.8 1.0
C13 E:95S401 4.4 46.5 1.0
CD G:ARG22 4.4 62.8 1.0
CB E:THR31 4.4 29.4 1.0
CA G:MET18 4.6 36.6 1.0
CE G:MET18 4.7 60.5 1.0
C3 E:95S401 4.7 49.0 1.0
BR19 E:95S401 4.7 37.9 0.7
O17 E:95S401 4.7 31.5 1.0
CD E:GLN32 4.8 47.7 1.0
O G:MET18 4.8 43.8 1.0
O E:THR27 5.0 37.3 1.0

Bromine binding site 8 out of 8 in 5q05

Go back to Bromine Binding Sites List in 5q05
Bromine 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl)-4-Methylthiophen- 2-Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br401

b:49.7
occ:0.73
 BR19 H:95S401 0.0 49.7 0.7
C13 H:95S401 1.9 53.1 1.0
C14 H:95S401 2.9 52.5 1.0
S5 H:95S401 3.1 52.1 1.0
O F:GLY28 3.7 47.6 1.0
CG H:MET18 3.7 45.9 1.0
CA F:GLY28 3.8 59.0 1.0
S5 F:95S401 3.8 60.7 1.0
CB H:MET18 3.8 38.1 1.0
SD H:MET18 3.8 61.4 1.0
N11 H:95S401 4.1 51.7 1.0
C F:GLY28 4.2 54.4 1.0
C3 H:95S401 4.2 55.8 1.0
CG2 F:THR31 4.3 26.2 1.0
C13 F:95S401 4.3 59.0 1.0
CG H:ARG22 4.3 43.9 1.0
CD H:ARG22 4.3 54.0 1.0
CG F:GLN32 4.3 50.9 1.0
CB F:THR31 4.4 30.6 1.0
CA H:MET18 4.5 37.0 1.0
BR19 F:95S401 4.6 48.6 0.7
C3 F:95S401 4.7 48.4 1.0
CD F:GLN32 4.7 49.6 1.0
O17 F:95S401 4.8 43.7 1.0
O H:MET18 4.8 42.1 1.0
CE H:MET18 4.8 63.9 1.0
NE2 F:GLN32 5.0 42.0 1.0
C14 F:95S401 5.0 48.6 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methoxyethyl) -4-Methylthiophen-2-Yl]Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:44:22 2024

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