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Bromine in PDB 5q03: 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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea, PDB code: 5q03 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) 20.37 / 2.31
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.435, 294.192, 83.569, 90.00, 97.56, 90.00
R / Rfree (%) 17.8 / 23.8

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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea (pdb code 5q03). 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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea, PDB code: 5q03:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5q03

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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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:40.0
occ:0.81
 BR18 A:95M401 0.0 40.0 0.8
C10 A:95M401 1.9 50.7 1.0
C13 A:95M401 2.9 51.2 1.0
S5 A:95M401 3.1 40.8 1.0
CA C:GLY28 3.8 23.4 1.0
SD A:MET18 3.8 45.2 1.0
CG A:MET18 3.9 42.3 1.0
O C:GLY28 4.0 32.5 1.0
CG2 C:THR31 4.0 14.6 1.0
CB A:MET18 4.1 34.3 1.0
S5 C:95M401 4.1 30.7 1.0
N9 A:95M401 4.1 51.4 1.0
C10 C:95M401 4.2 47.8 1.0
C3 A:95M401 4.3 51.2 1.0
CG A:ARG22 4.3 32.4 1.0
CD A:ARG22 4.3 34.9 1.0
C C:GLY28 4.3 35.0 1.0
CB C:THR31 4.5 27.0 1.0
CG C:GLN32 4.6 22.3 1.0
C13 C:95M401 4.6 37.8 1.0
O17 C:95M401 4.6 58.5 1.0
C3 C:95M401 4.6 46.7 1.0
BR18 C:95M401 4.7 43.9 0.8
CA A:MET18 4.8 38.2 1.0
N9 C:95M401 4.8 37.8 1.0
CD C:GLN32 4.9 30.1 1.0
O A:MET18 4.9 30.1 1.0
O C:THR27 4.9 36.7 1.0

Bromine binding site 2 out of 8 in 5q03

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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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:47.1
occ:0.71
 BR18 B:95M401 0.0 47.1 0.7
C10 B:95M401 1.9 56.4 1.0
C13 B:95M401 2.9 56.6 1.0
S5 B:95M401 3.1 44.3 1.0
SD B:MET18 3.9 34.6 1.0
CG B:MET18 3.9 28.1 1.0
O D:GLY28 3.9 31.7 1.0
CA D:GLY28 4.0 25.8 1.0
S5 D:95M401 4.0 41.6 1.0
CG2 D:THR31 4.0 21.4 1.0
N9 B:95M401 4.1 54.0 1.0
CB B:MET18 4.2 21.7 1.0
C10 D:95M401 4.2 51.1 1.0
C3 B:95M401 4.2 55.0 1.0
CB D:THR31 4.3 23.2 1.0
C D:GLY28 4.4 29.4 1.0
CD B:ARG22 4.4 41.5 1.0
CE B:MET18 4.4 35.5 1.0
CG B:ARG22 4.4 35.2 1.0
CG D:GLN32 4.5 24.4 1.0
BR18 D:95M401 4.5 38.5 0.7
C3 D:95M401 4.8 48.7 1.0
O17 D:95M401 4.8 46.6 1.0
C13 D:95M401 4.9 48.8 1.0
CD D:GLN32 4.9 38.8 1.0
CA B:MET18 5.0 25.0 1.0

Bromine binding site 3 out of 8 in 5q03

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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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:43.9
occ:0.82
 BR18 C:95M401 0.0 43.9 0.8
C10 C:95M401 1.9 47.8 1.0
C13 C:95M401 2.9 37.8 1.0
S5 C:95M401 3.2 30.7 1.0
SD C:MET18 3.6 33.2 1.0
CG C:MET18 3.8 22.3 1.0
CB C:MET18 3.9 20.6 1.0
CA A:GLY28 4.0 33.5 1.0
O A:GLY28 4.0 27.6 1.0
CG2 A:THR31 4.1 20.5 1.0
N9 C:95M401 4.2 37.8 1.0
S5 A:95M401 4.2 40.8 1.0
C10 A:95M401 4.2 50.7 1.0
CD C:ARG22 4.3 45.7 1.0
C3 C:95M401 4.3 46.7 1.0
CB A:THR31 4.5 32.9 1.0
C A:GLY28 4.5 34.9 1.0
CG C:ARG22 4.5 40.9 1.0
CG A:GLN32 4.5 35.5 1.0
O17 A:95M401 4.5 53.3 1.0
BR18 A:95M401 4.7 40.0 0.8
C3 A:95M401 4.7 51.2 1.0
C13 A:95M401 4.7 51.2 1.0
CA C:MET18 4.7 25.1 1.0
CD A:GLN32 4.8 42.0 1.0
O C:MET18 4.9 41.6 1.0
N9 A:95M401 5.0 51.4 1.0

Bromine binding site 4 out of 8 in 5q03

Go back to Bromine Binding Sites List in 5q03
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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:38.5
occ:0.70
 BR18 D:95M401 0.0 38.5 0.7
C10 D:95M401 1.9 51.1 1.0
C13 D:95M401 2.9 48.8 1.0
S5 D:95M401 3.1 41.6 1.0
SD D:MET18 3.7 38.3 1.0
CG D:MET18 3.7 31.4 1.0
CA B:GLY28 3.7 35.8 1.0
O B:GLY28 3.8 44.5 1.0
S5 B:95M401 4.0 44.3 1.0
CB D:MET18 4.1 22.3 1.0
N9 D:95M401 4.1 47.0 1.0
CD D:ARG22 4.1 43.9 1.0
C10 B:95M401 4.2 56.4 1.0
C B:GLY28 4.2 41.0 1.0
C3 D:95M401 4.2 48.7 1.0
CG B:GLN32 4.4 34.7 1.0
CG2 B:THR31 4.4 30.5 1.0
CG D:ARG22 4.5 39.5 1.0
BR18 B:95M401 4.5 47.1 0.7
CB B:THR31 4.6 27.0 1.0
C3 B:95M401 4.7 55.0 1.0
C13 B:95M401 4.8 56.6 1.0
CD B:GLN32 4.8 35.8 1.0
O B:THR27 4.8 33.3 1.0
CA D:MET18 4.9 29.6 1.0
O17 B:95M401 4.9 52.7 1.0
N B:GLY28 5.0 35.2 1.0

Bromine binding site 5 out of 8 in 5q03

Go back to Bromine Binding Sites List in 5q03
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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br401

b:33.8
occ:0.69
 BR18 E:95M401 0.0 33.8 0.7
C10 E:95M401 1.9 48.7 1.0
O G:HOH582 2.5 14.5 1.0
C13 E:95M401 2.9 51.9 1.0
S5 E:95M401 3.1 43.4 1.0
CG E:MET18 3.6 26.8 1.0
SD E:MET18 3.7 38.6 1.0
CB E:MET18 3.8 34.0 1.0
O G:GLY28 3.9 35.5 1.0
CG2 G:THR31 4.0 29.6 1.0
CA G:GLY28 4.1 39.6 1.0
CD E:ARG22 4.1 55.1 1.0
N9 E:95M401 4.1 53.7 1.0
CG E:ARG22 4.2 43.8 1.0
C3 E:95M401 4.2 51.6 1.0
C G:GLY28 4.5 40.6 1.0
CB G:THR31 4.5 27.7 1.0
CE E:MET18 4.5 47.9 1.0
CG G:GLN32 4.5 30.6 1.0
C10 G:95M401 4.5 49.7 1.0
CA E:MET18 4.5 30.1 1.0
O E:MET18 4.7 32.3 1.0
O17 G:95M401 4.7 58.6 1.0
S5 G:95M401 4.7 44.7 1.0
C13 G:95M401 4.8 44.2 1.0
CD G:GLN32 4.8 43.5 1.0
C E:MET18 5.0 36.1 1.0
BR18 G:95M401 5.0 35.1 0.6

Bromine binding site 6 out of 8 in 5q03

Go back to Bromine Binding Sites List in 5q03
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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br401

b:57.6
occ:0.75
 BR18 F:95M401 0.0 57.6 0.8
C10 F:95M401 1.9 72.7 1.0
C13 F:95M401 2.9 73.0 1.0
S5 F:95M401 3.1 69.5 1.0
S5 H:95M401 3.5 60.7 1.0
SD F:MET18 3.5 44.3 1.0
O H:GLY28 3.8 53.3 1.0
CG F:MET18 3.8 37.5 1.0
CA H:GLY28 4.0 37.1 1.0
CG2 H:THR31 4.0 33.8 1.0
N9 F:95M401 4.1 68.2 1.0
CB F:MET18 4.1 34.1 1.0
C3 F:95M401 4.2 71.5 1.0
CG H:GLN32 4.2 38.3 1.0
C10 H:95M401 4.3 61.4 1.0
C H:GLY28 4.3 43.8 1.0
CB H:THR31 4.3 38.4 1.0
BR18 H:95M401 4.5 54.0 0.7
CD H:GLN32 4.7 51.6 1.0
CD F:ARG22 4.7 66.9 1.0
CG F:ARG22 4.7 55.8 1.0
C3 H:95M401 4.8 64.1 1.0
CE F:MET18 4.9 30.6 1.0
N H:GLN32 4.9 32.0 1.0
O17 H:95M401 5.0 52.0 1.0

Bromine binding site 7 out of 8 in 5q03

Go back to Bromine Binding Sites List in 5q03
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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br401

b:35.1
occ:0.63
 BR18 G:95M401 0.0 35.1 0.6
C10 G:95M401 1.9 49.7 1.0
C13 G:95M401 2.9 44.2 1.0
S5 G:95M401 3.1 44.7 1.0
O G:HOH582 3.5 14.5 1.0
SD G:MET18 3.5 43.6 1.0
CG G:MET18 3.8 33.6 1.0
CB G:MET18 3.9 28.5 1.0
CA E:GLY28 4.0 40.8 1.0
O E:GLY28 4.0 44.4 1.0
N9 G:95M401 4.1 49.5 1.0
CD G:ARG22 4.2 41.1 1.0
CG G:ARG22 4.2 37.4 1.0
C3 G:95M401 4.3 53.4 1.0
CG2 E:THR31 4.3 23.9 1.0
S5 E:95M401 4.4 43.4 1.0
C E:GLY28 4.4 48.7 1.0
C10 E:95M401 4.5 48.7 1.0
CG E:GLN32 4.6 27.4 1.0
O G:MET18 4.6 50.9 1.0
CA G:MET18 4.6 35.2 1.0
CB E:THR31 4.7 33.0 1.0
O17 E:95M401 4.7 48.2 1.0
C13 E:95M401 4.8 51.9 1.0
CD E:GLN32 4.8 40.7 1.0
C3 E:95M401 4.8 51.6 1.0
C G:MET18 4.9 34.9 1.0
O E:THR27 5.0 47.7 1.0
BR18 E:95M401 5.0 33.8 0.7
N9 E:95M401 5.0 53.7 1.0

Bromine binding site 8 out of 8 in 5q03

Go back to Bromine Binding Sites List in 5q03
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-Methylpropyl)Thiophen-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-Methylpropyl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br401

b:54.0
occ:0.74
 BR18 H:95M401 0.0 54.0 0.7
C10 H:95M401 1.9 61.4 1.0
C13 H:95M401 2.9 65.0 1.0
S5 H:95M401 3.1 60.7 1.0
O F:GLY28 3.7 34.0 1.0
SD H:MET18 3.8 47.1 1.0
CA F:GLY28 3.8 47.1 1.0
CG2 F:THR31 3.9 30.5 1.0
CG H:MET18 4.0 45.4 1.0
C10 F:95M401 4.0 72.7 1.0
N9 H:95M401 4.1 64.7 1.0
S5 F:95M401 4.1 69.5 1.0
CB F:THR31 4.2 33.2 1.0
CB H:MET18 4.2 42.6 1.0
C F:GLY28 4.2 39.4 1.0
C3 H:95M401 4.2 64.1 1.0
CE H:MET18 4.3 40.3 1.0
O17 F:95M401 4.4 81.4 1.0
BR18 F:95M401 4.5 57.6 0.8
C13 F:95M401 4.5 73.0 1.0
CG F:GLN32 4.5 41.8 1.0
C3 F:95M401 4.6 71.5 1.0
N9 F:95M401 4.8 68.2 1.0
CD H:ARG22 4.8 53.4 1.0
N F:GLN32 4.9 30.9 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-Bromo-1,3-Thiazol-2-Yl)-3-[5-(2-Methylpropyl) Thiophen-2-Yl]Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:43:10 2024

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