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Bromine in PDB 5q09: 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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-2-Yl]-3-[5-(2-Methoxyethyl)-4- Methylthiophen-2-Yl]Sulfonylurea, PDB code: 5q09 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) 29.39 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.579, 286.577, 83.616, 90.00, 97.44, 90.00
R / Rfree (%) 16.8 / 20.6

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-(Carbamoylamino)Pyridin-2-Yl]-3-[5-(2-Methoxyethyl)-4- Methylthiophen-2-Yl]Sulfonylurea (pdb code 5q09). 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-(Carbamoylamino)Pyridin-2-Yl]-3-[5-(2-Methoxyethyl)-4- Methylthiophen-2-Yl]Sulfonylurea, PDB code: 5q09:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5q09

Go back to Bromine Binding Sites List in 5q09
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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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:62.2
occ:0.45
 BR24 A:96A401 0.0 62.2 0.5
C19 A:96A401 1.9 63.4 1.0
C16 A:96A401 2.9 67.8 1.0
C15 A:96A401 2.9 55.6 1.0
C15 C:96A401 3.7 68.4 1.0
BR24 C:96A401 3.8 84.4 0.4
CG A:MET18 3.9 52.8 1.0
C19 C:96A401 4.0 77.9 1.0
SD A:MET18 4.0 62.0 1.0
CA C:GLY28 4.1 23.2 1.0
C6 A:96A401 4.2 51.6 1.0
C7 A:96A401 4.2 61.0 1.0
CB A:MET18 4.2 39.2 1.0
CG2 C:THR31 4.3 24.5 1.0
O C:GLY28 4.4 26.2 1.0
CB C:THR31 4.5 24.4 1.0
CG A:ARG22 4.5 56.8 1.0
C6 C:96A401 4.7 57.8 1.0
N9 A:96A401 4.7 55.1 1.0
C C:GLY28 4.7 28.1 1.0
O20 C:96A401 4.7 30.7 1.0
CA A:MET18 4.8 29.6 1.0
CD A:ARG22 4.9 69.8 1.0
CG C:GLN32 4.9 39.3 1.0
O A:MET18 5.0 33.3 1.0
C16 C:96A401 5.0 74.6 1.0
CE A:MET18 5.0 64.8 1.0

Bromine binding site 2 out of 8 in 5q09

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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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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:74.2
occ:0.53
 BR24 B:96A401 0.0 74.2 0.5
C19 B:96A401 1.9 79.4 1.0
C15 B:96A401 2.9 73.9 1.0
C16 B:96A401 2.9 79.0 1.0
BR24 D:96A401 3.4 76.0 0.4
C15 D:96A401 3.5 65.1 1.0
C19 D:96A401 3.8 75.2 1.0
CA D:GLY28 4.0 28.2 1.0
CG B:MET18 4.1 42.9 1.0
C6 B:96A401 4.2 62.4 1.0
C7 B:96A401 4.2 77.6 1.0
CG B:ARG22 4.3 49.6 1.0
SD B:MET18 4.3 58.1 1.0
O D:GLY28 4.4 27.6 1.0
CB B:MET18 4.4 26.6 1.0
CG2 D:THR31 4.4 26.0 1.0
CD B:ARG22 4.5 56.0 1.0
C6 D:96A401 4.5 57.1 1.0
O20 D:96A401 4.5 32.6 1.0
CB D:THR31 4.6 24.6 1.0
N9 B:96A401 4.7 68.0 1.0
C D:GLY28 4.7 23.0 1.0
C16 D:96A401 4.9 72.0 1.0
O B:MET18 4.9 28.3 1.0
CA B:MET18 4.9 24.6 1.0

Bromine binding site 3 out of 8 in 5q09

Go back to Bromine Binding Sites List in 5q09
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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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:84.4
occ:0.41
 BR24 C:96A401 0.0 84.4 0.4
C19 C:96A401 1.9 77.9 1.0
C15 C:96A401 2.8 68.4 1.0
C16 C:96A401 2.9 74.6 1.0
CG C:MET18 3.7 49.6 1.0
BR24 A:96A401 3.8 62.2 0.5
C15 A:96A401 3.8 55.6 1.0
SD C:MET18 3.9 64.1 1.0
CB C:MET18 4.0 33.2 1.0
C19 A:96A401 4.0 63.4 1.0
C6 C:96A401 4.1 57.8 1.0
C7 C:96A401 4.1 70.0 1.0
CA A:GLY28 4.2 31.0 1.0
CG C:ARG22 4.3 48.5 1.0
O A:GLY28 4.4 26.1 1.0
CA C:MET18 4.5 29.2 1.0
CG2 A:THR31 4.5 24.8 1.0
CD C:ARG22 4.6 61.0 1.0
O C:MET18 4.6 29.6 1.0
N9 C:96A401 4.7 59.7 1.0
CB A:THR31 4.8 23.3 1.0
C6 A:96A401 4.8 51.6 1.0
C A:GLY28 4.8 26.9 1.0
CG A:GLN32 4.9 46.6 1.0
C C:MET18 4.9 29.1 1.0
O20 A:96A401 4.9 29.9 1.0
CE C:MET18 5.0 60.6 1.0

Bromine binding site 4 out of 8 in 5q09

Go back to Bromine Binding Sites List in 5q09
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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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:76.0
occ:0.44
 BR24 D:96A401 0.0 76.0 0.4
C19 D:96A401 1.9 75.2 1.0
C15 D:96A401 2.9 65.1 1.0
C16 D:96A401 2.9 72.0 1.0
BR24 B:96A401 3.4 74.2 0.5
C15 B:96A401 3.5 73.9 1.0
C19 B:96A401 3.6 79.4 1.0
CA B:GLY28 4.0 29.7 1.0
C6 D:96A401 4.2 57.1 1.0
CG D:MET18 4.2 46.1 1.0
C7 D:96A401 4.2 64.8 1.0
O B:GLY28 4.2 24.9 1.0
SD D:MET18 4.3 60.0 1.0
C6 B:96A401 4.4 62.4 1.0
CB D:MET18 4.4 33.8 1.0
CG2 B:THR31 4.5 23.4 1.0
CG D:ARG22 4.5 60.6 1.0
O20 B:96A401 4.5 30.7 1.0
CB B:THR31 4.6 25.2 1.0
C B:GLY28 4.6 25.4 1.0
C16 B:96A401 4.7 79.0 1.0
N9 D:96A401 4.7 59.3 1.0
CD D:ARG22 4.8 72.1 1.0
CG B:GLN32 5.0 44.3 1.0
N11 B:96A401 5.0 44.3 1.0

Bromine binding site 5 out of 8 in 5q09

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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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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:61.5
occ:0.37
 BR24 E:96A401 0.0 61.5 0.4
C19 E:96A401 1.9 49.5 1.0
C15 E:96A401 2.9 45.8 1.0
C16 E:96A401 2.9 43.4 1.0
CG E:MET18 3.8 41.2 1.0
BR24 G:96A401 3.9 66.6 0.4
C15 G:96A401 3.9 47.8 1.0
CB E:MET18 4.0 38.7 1.0
C19 G:96A401 4.1 59.1 1.0
C6 E:96A401 4.2 47.2 1.0
C7 E:96A401 4.2 50.0 1.0
SD E:MET18 4.2 47.2 1.0
CA G:GLY28 4.3 27.3 1.0
CG E:ARG22 4.4 49.8 1.0
CG2 G:THR31 4.5 26.0 1.0
O G:GLY28 4.5 29.0 1.0
CA E:MET18 4.5 34.2 1.0
O E:MET18 4.6 34.8 1.0
N9 E:96A401 4.7 42.9 1.0
CB G:THR31 4.7 25.1 1.0
C6 G:96A401 4.8 48.7 1.0
CD E:ARG22 4.8 58.5 1.0
C E:MET18 4.9 40.1 1.0
CG G:GLN32 4.9 37.5 1.0
C G:GLY28 4.9 28.6 1.0
C16 G:96A401 5.0 62.1 1.0
O20 G:96A401 5.0 26.4 1.0

Bromine binding site 6 out of 8 in 5q09

Go back to Bromine Binding Sites List in 5q09
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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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:87.2
occ:0.50
 BR24 F:96A401 0.0 87.2 0.5
C19 F:96A401 1.9 82.1 1.0
C15 F:96A401 2.9 71.4 1.0
C16 F:96A401 2.9 81.4 1.0
BR24 H:96A401 3.5 94.3 0.5
C15 H:96A401 3.7 80.9 1.0
C19 H:96A401 3.9 91.0 1.0
CG F:MET18 3.9 53.1 1.0
C6 F:96A401 4.1 59.0 1.0
C7 F:96A401 4.2 75.3 1.0
CB F:MET18 4.3 38.8 1.0
CA H:GLY28 4.3 28.9 1.0
SD F:MET18 4.3 67.4 1.0
CG F:ARG22 4.5 55.4 1.0
O H:GLY28 4.5 29.4 1.0
CG2 H:THR31 4.5 22.9 1.0
N9 F:96A401 4.7 62.5 1.0
CD F:ARG22 4.7 65.5 1.0
CB H:THR31 4.7 24.7 1.0
CA F:MET18 4.7 36.3 1.0
C6 H:96A401 4.8 66.7 1.0
O F:MET18 4.8 29.3 1.0
C H:GLY28 4.9 31.6 1.0
O20 H:96A401 4.9 29.7 1.0
C16 H:96A401 4.9 88.5 1.0

Bromine binding site 7 out of 8 in 5q09

Go back to Bromine Binding Sites List in 5q09
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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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:66.6
occ:0.41
 BR24 G:96A401 0.0 66.6 0.4
C19 G:96A401 1.9 59.1 1.0
C15 G:96A401 2.9 47.8 1.0
C16 G:96A401 2.9 62.1 1.0
CG G:MET18 3.8 55.4 1.0
C15 E:96A401 3.9 45.8 1.0
BR24 E:96A401 3.9 61.5 0.4
CB G:MET18 4.0 39.4 1.0
SD G:MET18 4.1 69.7 1.0
CA E:GLY28 4.1 24.4 1.0
C19 E:96A401 4.1 49.5 1.0
C6 G:96A401 4.1 48.7 1.0
C7 G:96A401 4.1 63.0 1.0
CG G:ARG22 4.1 53.9 1.0
O E:GLY28 4.4 31.0 1.0
CD G:ARG22 4.4 63.5 1.0
O G:MET18 4.6 35.0 1.0
CA G:MET18 4.6 30.3 1.0
CG2 E:THR31 4.6 26.6 1.0
N9 G:96A401 4.7 56.6 1.0
CB E:THR31 4.7 25.0 1.0
C E:GLY28 4.8 24.4 1.0
C6 E:96A401 4.8 47.2 1.0
C G:MET18 4.9 35.0 1.0
O20 E:96A401 5.0 27.3 1.0
CG E:GLN32 5.0 45.6 1.0

Bromine binding site 8 out of 8 in 5q09

Go back to Bromine Binding Sites List in 5q09
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-(Carbamoylamino)Pyridin-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-(Carbamoylamino)Pyridin-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:94.3
occ:0.45
 BR24 H:96A401 0.0 94.3 0.5
C19 H:96A401 1.9 91.0 1.0
C15 H:96A401 2.9 80.9 1.0
C16 H:96A401 2.9 88.5 1.0
BR24 F:96A401 3.5 87.2 0.5
C15 F:96A401 3.6 71.4 1.0
C19 F:96A401 3.7 82.1 1.0
CG H:MET18 3.9 52.8 1.0
SD H:MET18 4.1 65.2 1.0
C6 H:96A401 4.1 66.7 1.0
CA F:GLY28 4.1 26.4 1.0
C7 H:96A401 4.2 79.3 1.0
CB H:MET18 4.2 33.2 1.0
O F:GLY28 4.4 24.8 1.0
CG2 F:THR31 4.4 28.9 1.0
CG H:ARG22 4.6 55.7 1.0
C6 F:96A401 4.6 59.0 1.0
CB F:THR31 4.6 28.4 1.0
C16 F:96A401 4.6 81.4 1.0
N9 H:96A401 4.7 73.1 1.0
C F:GLY28 4.8 27.2 1.0
O20 F:96A401 4.8 25.5 1.0
CA H:MET18 4.8 29.5 1.0
O H:MET18 4.8 24.8 1.0
CG F:GLN32 4.9 54.0 1.0
CD H:ARG22 4.9 63.7 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-(Carbamoylamino) Pyridin-2-Yl]-3-[5-(2-Methoxyethyl) -4-Methylthiophen-2-Yl]Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:46:34 2024

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