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Bromine in PDB 5q06: 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-[4-(2-Methyl-1,3-Thiazol-4-Yl) 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-Bromo-1,3-Thiazol-2-Yl)-3-[4-(2-Methyl-1,3-Thiazol-4-Yl) 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-Bromo-1,3-Thiazol-2-Yl)-3-[4-(2-Methyl-1,3-Thiazol-4-Yl) 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-Bromo-1,3-Thiazol-2-Yl)-3-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]Sulfonylurea, PDB code: 5q06 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) 19.99 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.506, 83.695, 278.843, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 23.4

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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]Sulfonylurea (pdb code 5q06). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]Sulfonylurea, PDB code: 5q06:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 5q06

Go back to Bromine Binding Sites List in 5q06
Bromine binding site 1 out of 4 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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:46.5
occ:0.81
 BR12 A:95V401 0.0 46.5 0.8
C2 A:95V401 1.9 56.1 1.0
C3 A:95V401 2.9 53.4 1.0
S1 A:95V401 3.1 42.5 1.0
S1 C:95V401 3.3 41.6 1.0
CA C:GLY28 3.7 24.8 1.0
O C:GLY28 3.8 23.6 1.0
CG A:MET18 3.8 20.4 1.0
CG2 C:THR31 3.9 17.1 1.0
C2 C:95V401 3.9 55.9 1.0
SD A:MET18 4.0 29.5 1.0
N4 A:95V401 4.1 54.1 1.0
BR12 C:95V401 4.2 43.1 0.7
CB C:THR31 4.2 27.7 1.0
CB A:MET18 4.2 20.9 1.0
CD A:ARG22 4.2 53.2 1.0
C5 A:95V401 4.2 52.3 1.0
C C:GLY28 4.2 25.1 1.0
CG A:ARG22 4.3 38.3 1.0
O11 C:95V401 4.5 34.3 1.0
C5 C:95V401 4.5 48.3 1.0
CE A:MET18 4.8 32.8 1.0
CA A:MET18 4.9 24.9 1.0
C3 C:95V401 4.9 56.5 1.0

Bromine binding site 2 out of 4 in 5q06

Go back to Bromine Binding Sites List in 5q06
Bromine binding site 2 out of 4 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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:55.6
occ:0.92
 BR12 B:95V401 0.0 55.6 0.9
C2 B:95V401 1.9 56.0 1.0
C3 B:95V401 2.9 52.0 1.0
S1 B:95V401 3.1 42.6 1.0
CG B:MET18 3.8 20.6 1.0
CG2 D:THR31 3.8 12.4 1.0
S1 D:95V401 3.8 37.8 1.0
O D:GLY28 3.8 15.9 1.0
CA D:GLY28 3.9 27.4 1.0
C2 D:95V401 4.0 54.8 1.0
CD B:ARG22 4.0 48.5 1.0
SD B:MET18 4.0 32.6 1.0
CB B:MET18 4.1 19.8 1.0
N4 B:95V401 4.1 51.1 1.0
CB D:THR31 4.2 22.8 1.0
CG B:ARG22 4.2 41.2 1.0
C5 B:95V401 4.2 49.0 1.0
BR12 D:95V401 4.3 55.3 0.9
C D:GLY28 4.4 25.6 1.0
O11 D:95V401 4.5 58.0 1.0
C5 D:95V401 4.6 44.2 1.0
C3 D:95V401 4.6 49.9 1.0
CA B:MET18 4.8 23.7 1.0
CE B:MET18 4.9 34.9 1.0
N4 D:95V401 4.9 47.0 1.0
O B:MET18 4.9 23.2 1.0
CG D:GLN32 5.0 25.9 1.0

Bromine binding site 3 out of 4 in 5q06

Go back to Bromine Binding Sites List in 5q06
Bromine binding site 3 out of 4 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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:43.1
occ:0.74
 BR12 C:95V401 0.0 43.1 0.7
C2 C:95V401 1.9 55.9 1.0
C3 C:95V401 2.9 56.5 1.0
S1 C:95V401 3.1 41.6 1.0
CG C:MET18 3.7 32.6 1.0
CA A:GLY28 3.7 35.9 1.0
O A:GLY28 3.7 32.6 1.0
SD C:MET18 3.8 41.4 1.0
C2 A:95V401 3.8 56.1 1.0
S1 A:95V401 3.9 42.5 1.0
CB C:MET18 4.0 19.0 1.0
CG2 A:THR31 4.0 14.1 1.0
N4 C:95V401 4.1 55.1 1.0
BR12 A:95V401 4.2 46.5 0.8
C A:GLY28 4.2 33.3 1.0
C3 A:95V401 4.2 53.4 1.0
C5 C:95V401 4.3 48.3 1.0
CB A:THR31 4.3 27.5 1.0
C5 A:95V401 4.4 52.3 1.0
CG C:ARG22 4.5 51.9 1.0
O11 A:95V401 4.5 54.8 1.0
N4 A:95V401 4.6 54.1 1.0
CG A:GLN32 4.7 36.4 1.0
CE C:MET18 4.7 46.3 1.0
CD C:ARG22 4.7 65.5 1.0
CA C:MET18 4.8 28.7 1.0
O C:MET18 5.0 36.3 1.0
N A:GLY28 5.0 40.0 1.0

Bromine binding site 4 out of 4 in 5q06

Go back to Bromine Binding Sites List in 5q06
Bromine binding site 4 out of 4 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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]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-[4-(2-Methyl-1,3-Thiazol-4-Yl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:55.3
occ:0.86
 BR12 D:95V401 0.0 55.3 0.9
C2 D:95V401 1.9 54.8 1.0
C3 D:95V401 2.9 49.9 1.0
S1 D:95V401 3.1 37.8 1.0
CG D:MET18 3.6 28.6 1.0
O B:GLY28 3.6 15.5 1.0
CA B:GLY28 3.8 27.0 1.0
SD D:MET18 3.8 38.4 1.0
CB D:MET18 3.8 28.3 1.0
C2 B:95V401 4.0 56.0 1.0
S1 B:95V401 4.1 42.6 1.0
C B:GLY28 4.1 24.6 1.0
N4 D:95V401 4.1 47.0 1.0
CD D:ARG22 4.1 65.2 1.0
CG D:ARG22 4.2 56.9 1.0
C5 D:95V401 4.2 44.2 1.0
BR12 B:95V401 4.3 55.6 0.9
CG2 B:THR31 4.4 16.5 1.0
C3 B:95V401 4.4 52.0 1.0
CB B:THR31 4.5 24.9 1.0
CA D:MET18 4.6 31.6 1.0
CG B:GLN32 4.6 33.4 1.0
O D:MET18 4.6 28.3 1.0
C5 B:95V401 4.6 49.0 1.0
O11 B:95V401 4.7 51.0 1.0
N4 B:95V401 4.8 51.1 1.0
OE1 B:GLN32 4.8 40.3 1.0
CE D:MET18 4.8 41.0 1.0
C D:MET18 4.9 29.6 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-[4-(2-Methyl-1, 3-Thiazol-4-Yl)Phenyl]Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:44:35 2024

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