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Bromine in PDB 5q07: 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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-2-Yl)-3-[5-(2-Methoxyethyl)-4- Methylthiophen-2-Yl]Sulfonylurea, PDB code: 5q07 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) 29.87 / 2.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.190, 284.507, 83.226, 90.00, 97.66, 90.00
R / Rfree (%) 20 / 26.3

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-(4-Bromo-6-Morpholin-4-Ylpyridin-2-Yl)-3-[5-(2-Methoxyethyl)-4- Methylthiophen-2-Yl]Sulfonylurea (pdb code 5q07). 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-(4-Bromo-6-Morpholin-4-Ylpyridin-2-Yl)-3-[5-(2-Methoxyethyl)-4- Methylthiophen-2-Yl]Sulfonylurea, PDB code: 5q07:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5q07

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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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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:61.2
occ:0.69
 BR22 A:95Y401 0.0 61.2 0.7
C18 A:95Y401 1.9 63.3 1.0
C15 A:95Y401 2.8 64.9 1.0
C14 A:95Y401 2.9 68.6 1.0
C15 C:95Y401 3.6 81.2 1.0
BR22 C:95Y401 3.8 64.8 0.6
CG A:ARG22 3.8 67.3 1.0
C18 C:95Y401 3.8 76.3 1.0
CD A:ARG22 4.0 78.6 1.0
CA C:GLY28 4.1 37.2 1.0
C8 A:95Y401 4.1 61.0 1.0
C5 A:95Y401 4.2 69.4 1.0
CG A:MET18 4.2 56.8 1.0
O19 C:95Y401 4.3 56.3 1.0
SD A:MET18 4.4 82.1 1.0
C8 C:95Y401 4.4 76.7 1.0
O C:GLY28 4.6 44.3 1.0
O A:MET18 4.6 39.3 1.0
N6 A:95Y401 4.7 67.6 1.0
C14 C:95Y401 4.7 79.4 1.0
CG2 C:THR31 4.8 16.8 1.0
C C:GLY28 4.9 46.6 1.0
CB A:MET18 4.9 46.5 1.0
CB C:THR31 5.0 26.5 1.0
NE A:ARG22 5.0 77.9 1.0
C7 C:95Y401 5.0 59.8 1.0

Bromine binding site 2 out of 8 in 5q07

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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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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:77.1
occ:0.77
 BR22 B:95Y401 0.0 77.1 0.8
C18 B:95Y401 1.9 77.9 1.0
C15 B:95Y401 2.8 74.6 1.0
C14 B:95Y401 2.8 80.5 1.0
CG B:ARG22 3.7 48.4 1.0
C15 D:95Y401 3.9 62.7 1.0
CG B:MET18 3.9 69.7 1.0
BR22 D:95Y401 4.0 63.2 0.6
C18 D:95Y401 4.0 62.8 1.0
C8 B:95Y401 4.1 69.1 1.0
C5 B:95Y401 4.1 82.5 1.0
CA D:GLY28 4.2 28.5 1.0
CD B:ARG22 4.3 55.8 1.0
SD B:MET18 4.3 86.2 1.0
O B:MET18 4.4 41.7 1.0
O19 D:95Y401 4.6 41.3 1.0
N6 B:95Y401 4.6 79.7 1.0
O D:GLY28 4.7 42.9 1.0
CB B:MET18 4.7 54.0 1.0
C8 D:95Y401 4.7 57.6 1.0
CG2 D:THR31 4.8 28.3 1.0
C D:GLY28 4.9 33.8 1.0
C14 D:95Y401 4.9 60.6 1.0
CA B:MET18 5.0 44.4 1.0
CB D:THR31 5.0 23.6 1.0

Bromine binding site 3 out of 8 in 5q07

Go back to Bromine Binding Sites List in 5q07
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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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:64.8
occ:0.62
 BR22 C:95Y401 0.0 64.8 0.6
C18 C:95Y401 1.9 76.3 1.0
C15 C:95Y401 2.8 81.2 1.0
C14 C:95Y401 2.9 79.4 1.0
C15 A:95Y401 3.6 64.9 1.0
CG C:ARG22 3.8 77.7 1.0
BR22 A:95Y401 3.8 61.2 0.7
CG C:MET18 3.8 59.8 1.0
C18 A:95Y401 3.8 63.3 1.0
SD C:MET18 4.0 72.8 1.0
C8 C:95Y401 4.1 76.7 1.0
C5 C:95Y401 4.2 81.9 1.0
CD C:ARG22 4.2 84.2 1.0
CA A:GLY28 4.3 49.5 1.0
C8 A:95Y401 4.5 61.0 1.0
O C:MET18 4.5 46.7 1.0
CB C:MET18 4.6 48.2 1.0
N6 C:95Y401 4.7 80.8 1.0
O A:GLY28 4.7 59.1 1.0
O19 A:95Y401 4.8 51.8 1.0
C14 A:95Y401 4.8 68.6 1.0
N11 A:95Y401 5.0 51.3 1.0
C A:GLY28 5.0 58.1 1.0

Bromine binding site 4 out of 8 in 5q07

Go back to Bromine Binding Sites List in 5q07
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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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:63.2
occ:0.64
 BR22 D:95Y401 0.0 63.2 0.6
C18 D:95Y401 1.9 62.8 1.0
C15 D:95Y401 2.9 62.7 1.0
C14 D:95Y401 2.9 60.6 1.0
C15 B:95Y401 3.8 74.6 1.0
CG D:ARG22 3.8 79.9 1.0
CA B:GLY28 3.9 37.5 1.0
CG D:MET18 3.9 47.3 1.0
C18 B:95Y401 4.0 77.9 1.0
BR22 B:95Y401 4.0 77.1 0.8
SD D:MET18 4.1 81.4 1.0
CD D:ARG22 4.1 94.4 1.0
C8 D:95Y401 4.2 57.6 1.0
C5 D:95Y401 4.2 64.3 1.0
O B:GLY28 4.5 41.9 1.0
C8 B:95Y401 4.6 69.1 1.0
O19 B:95Y401 4.6 33.3 1.0
N6 D:95Y401 4.7 62.8 1.0
C B:GLY28 4.7 38.4 1.0
CB D:MET18 4.7 30.7 1.0
O D:MET18 4.8 61.4 1.0
C14 B:95Y401 4.8 80.5 1.0
CG2 B:THR31 4.9 17.1 1.0
CB B:THR31 4.9 33.5 1.0

Bromine binding site 5 out of 8 in 5q07

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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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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:69.3
occ:0.69
 BR22 E:95Y401 0.0 69.3 0.7
C18 E:95Y401 1.9 75.8 1.0
C15 E:95Y401 2.8 79.7 1.0
C14 E:95Y401 2.9 71.2 1.0
C15 G:95Y401 3.6 71.3 1.0
CG E:ARG22 3.7 86.4 1.0
BR22 G:95Y401 3.7 61.4 0.6
C18 G:95Y401 3.8 65.5 1.0
CG E:MET18 3.8 69.2 1.0
CD E:ARG22 4.0 95.6 1.0
C8 E:95Y401 4.1 72.0 1.0
C5 E:95Y401 4.1 74.1 1.0
SD E:MET18 4.2 81.7 1.0
CA G:GLY28 4.2 39.7 1.0
O19 G:95Y401 4.4 60.5 1.0
C8 G:95Y401 4.5 72.6 1.0
O E:MET18 4.6 45.3 1.0
N6 E:95Y401 4.6 78.3 1.0
CB E:MET18 4.7 56.8 1.0
C14 G:95Y401 4.8 67.1 1.0
O G:GLY28 4.8 46.3 1.0
CG2 G:THR31 4.9 23.1 1.0
CB G:THR31 5.0 40.0 1.0

Bromine binding site 6 out of 8 in 5q07

Go back to Bromine Binding Sites List in 5q07
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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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:91.4
occ:0.73
 BR22 F:95Y401 0.0 91.4 0.7
C18 F:95Y401 1.9 91.1 1.0
C15 F:95Y401 2.8 88.4 1.0
C14 F:95Y401 2.9 89.3 1.0
CG F:ARG22 3.7 51.8 1.0
C15 H:95Y401 4.0 67.1 1.0
CA H:GLY28 4.0 54.6 1.0
CG F:MET18 4.0 74.6 1.0
CD F:ARG22 4.0 59.9 1.0
BR22 H:95Y401 4.0 62.6 0.5
C18 H:95Y401 4.1 67.3 1.0
C8 F:95Y401 4.1 81.9 1.0
C5 F:95Y401 4.2 84.4 1.0
O F:MET18 4.3 61.6 1.0
O H:GLY28 4.4 58.8 1.0
SD F:MET18 4.4 88.6 1.0
N6 F:95Y401 4.7 84.5 1.0
C H:GLY28 4.7 47.6 1.0
CB F:MET18 4.7 59.0 1.0
C8 H:95Y401 4.8 57.4 1.0
O19 H:95Y401 4.8 42.8 1.0
CA F:MET18 4.9 59.1 1.0
C F:MET18 5.0 62.2 1.0
C14 H:95Y401 5.0 67.2 1.0

Bromine binding site 7 out of 8 in 5q07

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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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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:61.4
occ:0.61
 BR22 G:95Y401 0.0 61.4 0.6
C18 G:95Y401 1.9 65.5 1.0
C14 G:95Y401 2.8 67.1 1.0
C15 G:95Y401 2.8 71.3 1.0
C15 E:95Y401 3.5 79.7 1.0
C18 E:95Y401 3.7 75.8 1.0
BR22 E:95Y401 3.7 69.3 0.7
CG G:ARG22 3.8 73.1 1.0
SD G:MET18 4.1 77.3 1.0
CG G:MET18 4.1 59.1 1.0
C8 G:95Y401 4.1 72.6 1.0
C5 G:95Y401 4.1 66.4 1.0
CA E:GLY28 4.1 56.7 1.0
CD G:ARG22 4.3 87.8 1.0
C8 E:95Y401 4.3 72.0 1.0
O19 E:95Y401 4.5 32.7 1.0
C14 E:95Y401 4.6 71.2 1.0
N6 G:95Y401 4.6 70.9 1.0
O E:GLY28 4.7 63.0 1.0
O G:MET18 4.7 53.0 1.0
N11 E:95Y401 4.9 59.8 1.0
CB G:MET18 4.9 47.5 1.0
C7 E:95Y401 4.9 52.9 1.0
C E:GLY28 5.0 56.4 1.0

Bromine binding site 8 out of 8 in 5q07

Go back to Bromine Binding Sites List in 5q07
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-(4-Bromo-6-Morpholin-4-Ylpyridin-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-(4-Bromo-6-Morpholin-4-Ylpyridin-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:62.6
occ:0.53
 BR22 H:95Y401 0.0 62.6 0.5
C18 H:95Y401 1.9 67.3 1.0
C15 H:95Y401 2.8 67.1 1.0
C14 H:95Y401 2.9 67.2 1.0
CG H:MET18 3.8 73.5 1.0
C15 F:95Y401 3.9 88.4 1.0
SD H:MET18 3.9 86.7 1.0
CG H:ARG22 4.0 56.1 1.0
BR22 F:95Y401 4.0 91.4 0.7
C18 F:95Y401 4.0 91.1 1.0
C8 H:95Y401 4.1 57.4 1.0
CA F:GLY28 4.1 68.3 1.0
C5 H:95Y401 4.1 66.1 1.0
O19 F:95Y401 4.5 75.3 1.0
CD H:ARG22 4.5 64.5 1.0
O F:GLY28 4.5 61.6 1.0
O H:MET18 4.6 45.2 1.0
CB H:MET18 4.6 54.3 1.0
N6 H:95Y401 4.7 58.6 1.0
C8 F:95Y401 4.7 81.9 1.0
C F:GLY28 4.8 61.4 1.0
C14 F:95Y401 4.9 89.3 1.0
CB F:THR31 4.9 33.7 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-(4-Bromo-6-Morpholin-4-Ylpyridin-2-Yl) -3-[5-(2-Methoxyethyl)-4-Methylthiophen-2-Yl]Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:44:48 2024

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