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Bromine in PDB 5pzy: 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-(2-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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea, PDB code: 5pzy 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) 24.26 / 2.21
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.214, 283.778, 83.368, 90.00, 97.31, 90.00
R / Rfree (%) 17.3 / 22.8

Other elements in 5pzy:

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-(2-Chlorophenyl)Sulfonylurea also contains other interesting chemical elements:

Chlorine (Cl) 8 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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea (pdb code 5pzy). 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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea, PDB code: 5pzy:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5pzy

Go back to Bromine Binding Sites List in 5pzy
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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:62.7
occ:0.92
 BR6 A:94V401 0.0 62.7 0.9
C5 A:94V401 1.9 55.6 0.9
C4 A:94V401 2.9 52.2 0.9
S1 A:94V401 3.1 38.9 0.9
CA C:GLY28 3.7 31.2 1.0
O C:GLY28 3.7 34.1 1.0
CG A:MET18 3.8 38.4 1.0
SD A:MET18 3.9 45.5 1.0
CB A:MET18 3.9 36.6 1.0
CG2 C:THR31 4.0 30.5 1.0
S1 C:94V401 4.1 33.7 0.9
N3 A:94V401 4.1 54.5 0.9
C C:GLY28 4.2 33.8 1.0
C2 A:94V401 4.2 50.0 0.9
C5 C:94V401 4.2 42.8 0.9
CG C:GLN32 4.3 33.0 1.0
CB C:THR31 4.3 24.1 1.0
CG A:ARG22 4.3 57.7 1.0
CD A:ARG22 4.5 69.1 1.0
BR6 C:94V401 4.6 50.6 0.9
C2 C:94V401 4.7 39.1 0.9
CA A:MET18 4.7 40.7 1.0
C4 C:94V401 4.7 36.4 0.9
O11 C:94V401 4.7 42.9 0.9
CD C:GLN32 4.8 45.6 1.0
O A:MET18 4.9 40.5 1.0
CE A:MET18 4.9 50.6 1.0
N3 C:94V401 5.0 34.2 0.9
O C:THR27 5.0 28.5 1.0
N C:GLY28 5.0 21.6 1.0

Bromine binding site 2 out of 8 in 5pzy

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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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:63.6
occ:0.82
 BR6 B:94V401 0.0 63.6 0.8
C5 B:94V401 1.9 53.7 0.8
C4 B:94V401 2.9 48.5 0.8
S1 B:94V401 3.1 39.6 0.8
CG B:MET18 3.7 43.0 1.0
SD B:MET18 3.9 49.9 1.0
CB B:MET18 3.9 37.0 1.0
CA D:GLY28 3.9 26.7 1.0
O D:GLY28 3.9 34.7 1.0
S1 D:94V401 4.0 58.8 1.0
CG2 D:THR31 4.1 30.0 1.0
N3 B:94V401 4.1 39.9 0.8
C5 D:94V401 4.1 69.8 1.0
C2 B:94V401 4.2 46.8 0.8
CG B:ARG22 4.3 48.2 1.0
C D:GLY28 4.3 27.9 1.0
CD B:ARG22 4.4 51.8 1.0
CG D:GLN32 4.4 34.6 1.0
CB D:THR31 4.4 24.8 1.0
BR6 D:94V401 4.4 73.1 1.0
CA B:MET18 4.6 38.0 1.0
O B:MET18 4.6 36.8 1.0
C2 D:94V401 4.7 55.2 1.0
O11 D:94V401 4.7 61.3 1.0
C4 D:94V401 4.8 60.9 1.0
CE B:MET18 4.8 47.3 1.0

Bromine binding site 3 out of 8 in 5pzy

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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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:50.6
occ:0.87
 BR6 C:94V401 0.0 50.6 0.9
C5 C:94V401 1.9 42.8 0.9
C4 C:94V401 2.9 36.4 0.9
S1 C:94V401 3.1 33.7 0.9
CG C:MET18 3.6 37.9 1.0
SD C:MET18 3.7 46.3 1.0
O A:GLY28 3.8 46.8 1.0
CB C:MET18 3.8 26.8 1.0
CA A:GLY28 3.8 47.5 1.0
CG A:GLN32 4.1 35.4 1.0
N3 C:94V401 4.1 34.2 0.9
CG C:ARG22 4.2 44.6 1.0
C A:GLY28 4.2 43.5 1.0
S1 A:94V401 4.2 38.9 0.9
CD C:ARG22 4.2 52.3 1.0
C2 C:94V401 4.2 39.1 0.9
C5 A:94V401 4.3 55.6 0.9
CA C:MET18 4.5 30.0 1.0
CG2 A:THR31 4.5 26.3 1.0
CD A:GLN32 4.6 45.2 1.0
CB A:THR31 4.6 32.1 1.0
BR6 A:94V401 4.6 62.7 0.9
O C:MET18 4.7 41.8 1.0
O11 A:94V401 4.7 37.2 0.9
C4 A:94V401 4.7 52.2 0.9
CE C:MET18 4.8 46.9 1.0
C2 A:94V401 4.8 50.0 0.9
NE2 A:GLN32 4.9 51.2 1.0
C C:MET18 4.9 36.9 1.0
O A:THR27 4.9 30.9 1.0

Bromine binding site 4 out of 8 in 5pzy

Go back to Bromine Binding Sites List in 5pzy
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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:73.1
occ:1.00
 BR6 D:94V401 0.0 73.1 1.0
C5 D:94V401 1.9 69.8 1.0
C4 D:94V401 2.9 60.9 1.0
S1 D:94V401 3.1 58.8 1.0
S1 B:94V401 3.7 39.6 0.8
CA B:GLY28 3.7 37.3 1.0
O B:GLY28 3.8 39.5 1.0
SD D:MET18 3.9 49.9 1.0
CG D:MET18 3.9 43.7 1.0
C5 B:94V401 4.1 53.7 0.8
N3 D:94V401 4.1 57.5 1.0
CB D:MET18 4.2 37.4 1.0
C B:GLY28 4.2 32.1 1.0
C2 D:94V401 4.2 55.2 1.0
CG2 B:THR31 4.2 21.5 1.0
CB B:THR31 4.3 34.5 1.0
CG B:GLN32 4.4 41.2 1.0
CG D:ARG22 4.4 59.2 1.0
CD D:ARG22 4.4 59.6 1.0
BR6 B:94V401 4.4 63.6 0.8
C2 B:94V401 4.6 46.8 0.8
CE D:MET18 4.8 52.6 1.0
O11 B:94V401 4.8 39.2 0.8
C4 B:94V401 4.8 48.5 0.8
CD B:GLN32 4.9 48.4 1.0
CA D:MET18 4.9 30.2 1.0
N B:GLY28 5.0 38.7 1.0

Bromine binding site 5 out of 8 in 5pzy

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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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br401

b:58.3
occ:1.00
 BR6 E:94V401 0.0 58.3 1.0
C5 E:94V401 1.9 63.0 1.0
C4 E:94V401 2.9 47.7 1.0
S1 E:94V401 3.1 46.4 1.0
CA G:GLY28 3.7 35.3 1.0
O G:GLY28 3.7 35.8 1.0
CG E:MET18 3.8 49.1 1.0
SD E:MET18 3.9 56.7 1.0
CB E:MET18 4.0 40.7 1.0
CG2 G:THR31 4.0 24.6 1.0
S1 G:94V401 4.1 37.0 0.9
N3 E:94V401 4.1 50.6 1.0
C G:GLY28 4.2 40.9 1.0
C5 G:94V401 4.2 52.0 0.9
C2 E:94V401 4.2 49.3 1.0
CB G:THR31 4.2 31.8 1.0
CG E:ARG22 4.3 48.9 1.0
CG G:GLN32 4.4 36.3 1.0
CD E:ARG22 4.5 58.6 1.0
C2 G:94V401 4.7 39.5 0.9
BR6 G:94V401 4.7 52.7 0.9
O11 G:94V401 4.7 29.1 0.9
CA E:MET18 4.7 38.9 1.0
C4 G:94V401 4.7 43.6 0.9
O E:MET18 4.8 33.2 1.0
CE E:MET18 4.9 57.6 1.0
CD G:GLN32 4.9 49.9 1.0
N G:GLN32 5.0 31.8 1.0
N3 G:94V401 5.0 40.2 0.9
N G:GLY28 5.0 41.2 1.0
O G:THR27 5.0 40.8 1.0

Bromine binding site 6 out of 8 in 5pzy

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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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br401

b:72.8
occ:0.87
 BR6 F:94V401 0.0 72.8 0.9
C5 F:94V401 1.9 67.8 0.9
C4 F:94V401 2.9 62.7 0.9
S1 F:94V401 3.1 54.0 0.9
CG F:MET18 3.7 57.0 1.0
SD F:MET18 3.8 56.3 1.0
O H:GLY28 3.9 40.6 1.0
CB F:MET18 3.9 46.8 1.0
CA H:GLY28 4.0 32.3 1.0
CG2 H:THR31 4.1 36.2 1.0
N3 F:94V401 4.1 59.7 0.9
CG H:GLN32 4.2 46.6 1.0
CG F:ARG22 4.2 55.3 1.0
C2 F:94V401 4.2 55.7 0.9
CD F:ARG22 4.3 56.1 1.0
S1 H:94V401 4.3 73.1 1.0
CB H:THR31 4.3 40.4 1.0
C5 H:94V401 4.4 81.3 1.0
C H:GLY28 4.4 43.6 1.0
CA F:MET18 4.7 44.3 1.0
BR6 H:94V401 4.7 80.7 1.0
CD H:GLN32 4.7 45.1 1.0
CE F:MET18 4.7 63.6 1.0
C4 H:94V401 4.8 68.2 1.0
O11 H:94V401 4.8 48.4 1.0
O F:MET18 4.8 40.4 1.0
N H:GLN32 4.9 45.3 1.0
C2 H:94V401 4.9 63.0 1.0

Bromine binding site 7 out of 8 in 5pzy

Go back to Bromine Binding Sites List in 5pzy
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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br401

b:52.7
occ:0.86
 BR6 G:94V401 0.0 52.7 0.9
C5 G:94V401 1.9 52.0 0.9
C4 G:94V401 2.9 43.6 0.9
S1 G:94V401 3.1 37.0 0.9
CG G:MET18 3.6 41.3 1.0
CA E:GLY28 3.6 42.9 1.0
SD G:MET18 3.7 53.4 1.0
O E:GLY28 3.7 47.5 1.0
CB G:MET18 3.8 36.1 1.0
S1 E:94V401 4.0 46.4 1.0
CG G:ARG22 4.1 42.9 1.0
N3 G:94V401 4.1 40.2 0.9
C E:GLY28 4.1 47.4 1.0
CD G:ARG22 4.1 51.8 1.0
C2 G:94V401 4.2 39.5 0.9
CG2 E:THR31 4.3 26.2 1.0
C5 E:94V401 4.3 63.0 1.0
CB E:THR31 4.4 28.6 1.0
CG E:GLN32 4.4 43.0 1.0
CA G:MET18 4.6 39.6 1.0
CE G:MET18 4.7 64.6 1.0
BR6 E:94V401 4.7 58.3 1.0
O11 E:94V401 4.7 46.0 1.0
C2 E:94V401 4.7 49.3 1.0
O G:MET18 4.7 38.9 1.0
C4 E:94V401 4.8 47.7 1.0
N E:GLY28 4.9 47.0 1.0
CD E:GLN32 4.9 50.5 1.0
O E:THR27 5.0 41.6 1.0

Bromine binding site 8 out of 8 in 5pzy

Go back to Bromine Binding Sites List in 5pzy
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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)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-(5-Bromo-1,3-Thiazol-2-Yl)-3-(2-Chlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br401

b:80.7
occ:1.00
 BR6 H:94V401 0.0 80.7 1.0
C5 H:94V401 1.9 81.3 1.0
C4 H:94V401 2.9 68.2 1.0
S1 H:94V401 3.1 73.1 1.0
CG H:MET18 3.7 44.1 1.0
SD H:MET18 3.7 57.6 1.0
O F:GLY28 3.7 38.8 1.0
CA F:GLY28 3.9 41.8 1.0
CB H:MET18 3.9 37.1 1.0
N3 H:94V401 4.1 63.9 1.0
CD H:ARG22 4.1 47.5 1.0
CG2 F:THR31 4.2 35.7 1.0
C F:GLY28 4.2 46.0 1.0
CG F:GLN32 4.2 56.7 1.0
C2 H:94V401 4.2 63.0 1.0
S1 F:94V401 4.2 54.0 0.9
CG H:ARG22 4.2 50.3 1.0
CB F:THR31 4.3 37.0 1.0
C5 F:94V401 4.3 67.8 0.9
CA H:MET18 4.6 42.6 1.0
CE H:MET18 4.7 61.8 1.0
C4 F:94V401 4.7 62.7 0.9
BR6 F:94V401 4.7 72.8 0.9
C2 F:94V401 4.7 55.7 0.9
O11 F:94V401 4.8 50.9 0.9
O H:MET18 4.8 39.1 1.0
CD F:GLN32 4.8 59.8 1.0
N F:GLN32 4.9 41.8 1.0
N3 F:94V401 5.0 59.7 0.9

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-(2-Chlorophenyl)Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:39:42 2024

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