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Bromine in PDB 5pzv: 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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)Sulfonylurea, PDB code: 5pzv 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) 29.67 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.618, 83.409, 277.065, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 23.9

Other elements in 5pzv:

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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)Sulfonylurea also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)Sulfonylurea (pdb code 5pzv). 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-(4-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)Sulfonylurea, PDB code: 5pzv:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 5pzv

Go back to Bromine Binding Sites List in 5pzv
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-(4-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:81.6
occ:0.56
 BR20 A:94G401 0.0 81.6 0.6
C14 A:94G401 1.9 83.2 1.0
C9 A:94G401 2.8 81.0 1.0
C17 A:94G401 2.8 84.0 1.0
BR20 C:94G401 3.5 84.3 0.6
C14 C:94G401 3.5 81.4 1.0
C9 C:94G401 3.6 74.4 1.0
CG A:MET18 3.8 55.2 1.0
SD A:MET18 4.0 68.0 1.0
C15 A:94G401 4.1 82.5 1.0
C5 A:94G401 4.1 76.1 1.0
CB A:MET18 4.2 45.3 1.0
CG2 C:THR31 4.3 27.2 1.0
C17 C:94G401 4.3 79.2 1.0
CB C:THR31 4.4 25.4 1.0
CA C:GLY28 4.4 38.0 1.0
C5 C:94G401 4.5 68.3 1.0
CD A:ARG22 4.5 56.0 1.0
O C:GLY28 4.5 33.8 1.0
O11 C:94G401 4.5 49.5 1.0
CE A:MET18 4.6 64.6 1.0
CG A:ARG22 4.7 47.1 1.0
N10 A:94G401 4.7 78.9 1.0
CA A:MET18 4.7 33.3 1.0
OG1 C:THR31 4.9 20.7 1.0
C C:GLY28 5.0 34.3 1.0
C15 C:94G401 5.0 76.6 1.0

Bromine binding site 2 out of 4 in 5pzv

Go back to Bromine Binding Sites List in 5pzv
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-(4-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:71.2
occ:0.61
 BR20 B:94G401 0.0 71.2 0.6
C14 B:94G401 1.9 79.4 1.0
C17 B:94G401 2.9 79.7 1.0
C9 B:94G401 2.9 81.4 1.0
CG B:MET18 3.7 55.0 1.0
SD B:MET18 3.7 70.0 1.0
BR20 D:94G401 3.9 0.4 0.4
CG2 D:THR31 4.0 25.6 1.0
CB B:MET18 4.1 37.9 1.0
C15 B:94G401 4.1 79.6 1.0
C5 B:94G401 4.2 76.1 1.0
CG B:ARG22 4.2 42.7 1.0
C9 D:94G401 4.3 97.6 1.0
CA D:GLY28 4.3 30.3 1.0
CB D:THR31 4.3 19.8 1.0
CD B:ARG22 4.3 47.0 1.0
C14 D:94G401 4.4 0.4 1.0
O D:GLY28 4.4 23.0 1.0
O B:HOH694 4.4 50.2 1.0
O11 D:94G401 4.5 73.4 1.0
N10 B:94G401 4.7 77.4 1.0
CA B:MET18 4.7 36.6 1.0
C D:GLY28 4.8 24.9 1.0
O B:MET18 4.8 40.1 1.0
CE D:MET18 4.9 63.2 1.0
OG1 D:THR31 4.9 21.9 1.0

Bromine binding site 3 out of 4 in 5pzv

Go back to Bromine Binding Sites List in 5pzv
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-(4-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:84.3
occ:0.59
 BR20 C:94G401 0.0 84.3 0.6
C14 C:94G401 1.9 81.4 1.0
C17 C:94G401 2.9 79.2 1.0
C9 C:94G401 2.9 74.4 1.0
BR20 A:94G401 3.5 81.6 0.6
CG C:MET18 3.5 57.1 1.0
CB C:MET18 3.6 33.8 1.0
SD C:MET18 3.7 79.7 1.0
C14 A:94G401 4.0 83.2 1.0
C9 A:94G401 4.1 81.0 1.0
CG C:ARG22 4.1 33.7 1.0
CD C:ARG22 4.1 39.2 1.0
C15 C:94G401 4.1 76.6 1.0
C5 C:94G401 4.1 68.3 1.0
CA C:MET18 4.3 25.2 1.0
CA A:GLY28 4.3 24.1 1.0
O A:GLY28 4.3 30.6 1.0
OE1 A:GLN32 4.4 46.0 1.0
O C:MET18 4.5 32.0 1.0
CG2 A:THR31 4.6 26.7 1.0
CE C:MET18 4.7 80.3 1.0
N10 C:94G401 4.7 72.4 1.0
C C:MET18 4.7 29.6 1.0
CB A:THR31 4.7 25.4 1.0
C A:GLY28 4.8 25.1 1.0
O11 A:94G401 4.9 50.1 1.0
C17 A:94G401 4.9 84.0 1.0

Bromine binding site 4 out of 4 in 5pzv

Go back to Bromine Binding Sites List in 5pzv
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-(4-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:0.4
occ:0.38
 BR20 D:94G401 0.0 0.4 0.4
C14 D:94G401 1.9 0.4 1.0
C9 D:94G401 2.8 97.6 1.0
C17 D:94G401 2.8 0.3 1.0
CE D:MET18 3.2 63.2 1.0
C9 B:94G401 3.4 81.4 1.0
C14 B:94G401 3.5 79.4 1.0
CA B:GLY28 3.6 20.3 1.0
CG D:ARG22 3.7 50.1 1.0
CD D:ARG22 3.7 55.9 1.0
BR20 B:94G401 3.9 71.2 0.6
C5 B:94G401 4.0 76.1 1.0
C15 D:94G401 4.1 0.6 1.0
C5 D:94G401 4.1 92.0 1.0
C17 B:94G401 4.2 79.7 1.0
O B:GLY28 4.2 23.1 1.0
C B:GLY28 4.4 21.7 1.0
O B:THR27 4.4 26.4 1.0
O11 B:94G401 4.5 52.5 1.0
CB D:MET18 4.5 41.0 1.0
CG D:MET18 4.5 52.3 1.0
NE D:ARG22 4.6 60.3 1.0
N10 B:94G401 4.6 77.4 1.0
C15 B:94G401 4.6 79.6 1.0
N B:GLY28 4.6 30.9 1.0
N10 D:94G401 4.6 0.5 1.0
N4 B:94G401 4.7 68.4 1.0
O D:MET18 4.7 30.7 1.0
SD D:MET18 4.7 64.9 1.0
C3 B:94G401 4.9 56.1 1.0
C B:THR27 5.0 30.1 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-Bromopyridin-2-Yl)-3-(4-Chlorophenyl)Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:39:08 2024

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