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Bromine in PDB 5q02: 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-(1,2-Oxazol-3-Yl)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-(1,2-Oxazol-3-Yl)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-(1,2-Oxazol-3-Yl)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-(1,2-Oxazol-3-Yl)Thiophen-2- Yl]Sulfonylurea, PDB code: 5q02 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) 19.98 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.203, 83.311, 278.006, 90.00, 90.00, 90.00
R / Rfree (%) 14.9 / 19.5

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-(1,2-Oxazol-3-Yl)Thiophen-2- Yl]Sulfonylurea (pdb code 5q02). 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-[5-(1,2-Oxazol-3-Yl)Thiophen-2- Yl]Sulfonylurea, PDB code: 5q02:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 5q02

Go back to Bromine Binding Sites List in 5q02
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-[5-(1,2-Oxazol-3-Yl)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-(1,2-Oxazol-3-Yl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:35.6
occ:0.88
 BR23 A:95J401 0.0 35.6 0.9
C12 A:95J401 1.9 42.1 1.0
C16 A:95J401 2.9 43.8 1.0
S5 A:95J401 3.1 28.2 1.0
CG A:MET18 3.6 27.6 1.0
O C:GLY28 3.7 17.6 1.0
CA C:GLY28 3.7 28.1 1.0
SD A:MET18 3.9 32.2 1.0
CB A:MET18 3.9 20.4 1.0
S5 C:95J401 3.9 30.9 1.0
N10 A:95J401 4.1 46.1 1.0
C C:GLY28 4.1 24.2 1.0
CG2 C:THR31 4.2 16.9 1.0
C12 C:95J401 4.2 42.1 1.0
C3 A:95J401 4.2 40.9 1.0
CD A:ARG22 4.2 37.6 1.0
CG A:ARG22 4.3 30.8 1.0
CB C:THR31 4.4 20.7 1.0
CG C:GLN32 4.4 27.1 1.0
BR23 C:95J401 4.5 32.4 0.8
CA A:MET18 4.6 22.0 1.0
C3 C:95J401 4.7 39.5 1.0
CE A:MET18 4.7 35.7 1.0
O21 C:95J401 4.7 23.4 1.0
O A:MET18 4.8 34.5 1.0
CD C:GLN32 4.8 24.8 1.0
C16 C:95J401 4.9 42.4 1.0
O C:THR27 5.0 24.0 1.0
N C:GLY28 5.0 19.1 1.0

Bromine binding site 2 out of 4 in 5q02

Go back to Bromine Binding Sites List in 5q02
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-[5-(1,2-Oxazol-3-Yl)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-(1,2-Oxazol-3-Yl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:35.0
occ:0.90
 BR23 B:95J401 0.0 35.0 0.9
C12 B:95J401 1.9 41.1 1.0
C16 B:95J401 2.9 39.0 1.0
S5 B:95J401 3.1 22.7 1.0
CE B:MET18 3.1 25.9 1.0
CA D:GLY28 3.6 18.4 1.0
O D:GLY28 3.6 17.5 1.0
S5 D:95J401 3.7 29.0 1.0
CG B:MET18 3.8 22.5 1.0
CB B:MET18 4.0 18.6 1.0
C D:GLY28 4.1 21.3 1.0
N10 B:95J401 4.1 40.5 1.0
CG2 D:THR31 4.1 15.8 1.0
C12 D:95J401 4.1 39.4 1.0
SD B:MET18 4.1 28.6 1.0
CB D:THR31 4.2 18.4 1.0
CD B:ARG22 4.2 36.3 1.0
C3 B:95J401 4.2 37.8 1.0
CG B:ARG22 4.2 27.6 1.0
BR23 D:95J401 4.5 33.6 0.8
C3 D:95J401 4.6 38.2 1.0
CG D:GLN32 4.6 32.5 1.0
O21 D:95J401 4.6 21.4 1.0
CA B:MET18 4.8 25.3 1.0
C16 D:95J401 4.8 41.6 1.0
O B:MET18 4.9 24.5 1.0
N D:GLY28 4.9 23.2 1.0
OG1 D:THR31 4.9 17.5 1.0
N D:GLN32 5.0 14.9 1.0

Bromine binding site 3 out of 4 in 5q02

Go back to Bromine Binding Sites List in 5q02
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-[5-(1,2-Oxazol-3-Yl)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-(1,2-Oxazol-3-Yl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:32.4
occ:0.79
 BR23 C:95J401 0.0 32.4 0.8
C12 C:95J401 1.9 42.1 1.0
C16 C:95J401 2.9 42.4 1.0
S5 C:95J401 3.1 30.9 1.0
CG C:MET18 3.7 30.2 1.0
CA A:GLY28 3.7 30.9 1.0
SD C:MET18 3.8 35.6 1.0
O A:GLY28 3.8 19.7 1.0
CB C:MET18 3.9 22.6 1.0
S5 A:95J401 3.9 28.2 1.0
C12 A:95J401 4.1 42.1 1.0
N10 C:95J401 4.1 42.1 1.0
CG2 A:THR31 4.2 18.8 1.0
C A:GLY28 4.2 26.0 1.0
C3 C:95J401 4.2 39.5 1.0
CD C:ARG22 4.4 44.5 1.0
CB A:THR31 4.4 23.7 1.0
CG A:GLN32 4.4 32.5 1.0
CG C:ARG22 4.4 35.7 1.0
BR23 A:95J401 4.5 35.6 0.9
C3 A:95J401 4.6 40.9 1.0
C16 A:95J401 4.6 43.8 1.0
CA C:MET18 4.6 23.6 1.0
O21 A:95J401 4.7 27.0 1.0
CE C:MET18 4.8 34.0 1.0
O C:MET18 4.8 29.8 1.0
CD A:GLN32 4.8 35.1 1.0
N10 A:95J401 4.9 46.1 1.0
O A:THR27 4.9 27.4 1.0
N A:GLY28 5.0 22.3 1.0

Bromine binding site 4 out of 4 in 5q02

Go back to Bromine Binding Sites List in 5q02
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-[5-(1,2-Oxazol-3-Yl)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-(1,2-Oxazol-3-Yl)Thiophen-2- Yl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:33.6
occ:0.80
 BR23 D:95J401 0.0 33.6 0.8
C12 D:95J401 1.9 39.4 1.0
C16 D:95J401 2.9 41.6 1.0
S5 D:95J401 3.1 29.0 1.0
CG D:MET18 3.6 23.4 1.0
CA B:GLY28 3.6 21.9 1.0
O B:GLY28 3.7 16.2 1.0
SD D:MET18 3.7 32.5 1.0
CB D:MET18 3.8 20.4 1.0
S5 B:95J401 4.0 22.7 1.0
C12 B:95J401 4.1 41.1 1.0
C B:GLY28 4.1 22.4 1.0
N10 D:95J401 4.1 42.2 1.0
C3 D:95J401 4.2 38.2 1.0
CG B:GLN32 4.2 19.2 1.0
CG2 B:THR31 4.4 16.7 1.0
CD D:ARG22 4.4 46.1 1.0
CB B:THR31 4.4 20.9 1.0
CG D:ARG22 4.5 43.7 1.0
BR23 B:95J401 4.5 35.0 0.9
CD B:GLN32 4.6 26.8 1.0
C16 B:95J401 4.6 39.0 1.0
C3 B:95J401 4.6 37.8 1.0
CE D:MET18 4.6 37.4 1.0
O21 B:95J401 4.6 24.4 1.0
CA D:MET18 4.7 27.7 1.0
O D:MET18 4.8 23.3 1.0
N10 B:95J401 4.8 40.5 1.0
OE1 B:GLN32 4.9 30.0 1.0
N B:GLY28 4.9 28.2 1.0
O B:THR27 4.9 29.2 1.0
NE2 B:GLN32 5.0 34.2 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-(1,2-Oxazol-3-Yl) Thiophen-2-Yl]Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:42:49 2024

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