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Bromine in PDB 5pzx: 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-Methoxy-3-(2-Methylpropyl) 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-Methoxy-3-(2-Methylpropyl) 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-Methoxy-3-(2-Methylpropyl) 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-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea, PDB code: 5pzx 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) 29.90 / 2.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.363, 284.602, 83.312, 90.00, 97.71, 90.00
R / Rfree (%) 17.9 / 25.1

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-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea (pdb code 5pzx). 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-[4-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea, PDB code: 5pzx:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5pzx

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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-[4-Methoxy-3-(2-Methylpropyl) 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-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:64.0
occ:0.41
 BR2 A:94S401 0.0 64.0 0.4
C8 A:94S401 1.9 72.8 1.0
C11 A:94S401 2.9 68.8 1.0
S4 A:94S401 3.1 76.8 1.0
CG A:MET18 3.6 60.5 1.0
CB A:MET18 3.7 53.4 1.0
CA C:GLY28 3.9 52.3 1.0
O C:GLY28 4.0 48.1 1.0
SD A:MET18 4.0 78.3 1.0
N7 A:94S401 4.1 59.6 1.0
CD A:ARG22 4.2 57.2 1.0
CG A:ARG22 4.2 58.3 1.0
C2 A:94S401 4.2 67.7 1.0
CG C:GLN32 4.2 32.7 1.0
C C:GLY28 4.3 43.4 1.0
CG2 C:THR31 4.4 23.5 1.0
CA A:MET18 4.4 57.1 1.0
O A:MET18 4.5 49.8 1.0
C8 C:94S401 4.5 76.8 1.0
S4 C:94S401 4.6 78.6 1.0
CB C:THR31 4.6 38.5 1.0
O C:THR27 4.7 41.5 1.0
C A:MET18 4.8 60.5 1.0
O16 C:94S401 4.8 76.0 1.0
CD C:GLN32 4.8 56.6 1.0
C11 C:94S401 4.8 70.1 1.0
OE1 C:GLN32 4.9 58.8 1.0
C2 C:94S401 4.9 69.5 1.0

Bromine binding site 2 out of 8 in 5pzx

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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-[4-Methoxy-3-(2-Methylpropyl) 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-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:72.2
occ:0.60
 BR2 B:94S401 0.0 72.2 0.6
C8 B:94S401 1.9 68.6 1.0
C11 B:94S401 2.9 69.6 1.0
S4 B:94S401 3.1 63.9 1.0
CG B:MET18 3.6 42.7 1.0
S4 D:94S401 3.7 77.3 1.0
CB B:MET18 3.9 32.2 1.0
CA D:GLY28 4.0 38.9 1.0
O D:GLY28 4.1 57.6 1.0
N7 B:94S401 4.1 66.9 1.0
C8 D:94S401 4.1 72.5 1.0
SD B:MET18 4.1 63.7 1.0
C2 B:94S401 4.2 67.7 1.0
CG B:ARG22 4.3 54.9 1.0
CD B:ARG22 4.3 66.5 1.0
CG2 D:THR31 4.3 25.0 1.0
BR2 D:94S401 4.4 69.7 0.6
CG D:GLN32 4.4 37.5 1.0
C D:GLY28 4.5 45.6 1.0
CA B:MET18 4.6 42.2 1.0
CB D:THR31 4.6 32.1 1.0
C2 D:94S401 4.6 63.6 1.0
O B:MET18 4.7 44.9 1.0
O16 D:94S401 4.9 76.9 1.0
CE B:MET18 4.9 68.9 1.0
C11 D:94S401 4.9 66.9 1.0
C B:MET18 5.0 49.5 1.0

Bromine binding site 3 out of 8 in 5pzx

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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-[4-Methoxy-3-(2-Methylpropyl) 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-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:70.7
occ:0.60
 BR2 C:94S401 0.0 70.7 0.6
C8 C:94S401 1.9 76.8 1.0
C11 C:94S401 2.9 70.1 1.0
S4 C:94S401 3.1 78.6 1.0
CG C:MET18 3.6 48.2 1.0
O A:GLY28 3.7 42.0 1.0
CA A:GLY28 3.7 51.9 1.0
CB C:MET18 3.9 40.6 1.0
SD C:MET18 4.0 56.9 1.0
CG2 A:THR31 4.1 31.8 1.0
N7 C:94S401 4.1 67.3 1.0
C A:GLY28 4.2 49.4 1.0
CB A:THR31 4.2 36.1 1.0
C2 C:94S401 4.3 69.5 1.0
CG A:GLN32 4.3 46.7 1.0
S4 A:94S401 4.3 76.8 1.0
CD C:ARG22 4.4 89.3 1.0
CG C:ARG22 4.4 79.3 1.0
C8 A:94S401 4.5 72.8 1.0
O16 A:94S401 4.6 68.8 1.0
CA C:MET18 4.7 46.4 1.0
C2 A:94S401 4.7 67.7 1.0
CE C:MET18 4.8 44.2 1.0
N A:GLN32 4.8 29.6 1.0
C11 A:94S401 4.8 68.8 1.0
O C:MET18 4.8 45.9 1.0
N7 A:94S401 5.0 59.6 1.0

Bromine binding site 4 out of 8 in 5pzx

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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-[4-Methoxy-3-(2-Methylpropyl) 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-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:69.7
occ:0.56
 BR2 D:94S401 0.0 69.7 0.6
C8 D:94S401 1.9 72.5 1.0
C11 D:94S401 2.9 66.9 1.0
S4 D:94S401 3.1 77.3 1.0
CG D:MET18 3.6 64.9 1.0
CA B:GLY28 3.9 52.2 1.0
CB D:MET18 3.9 55.5 1.0
SD D:MET18 4.0 74.5 1.0
C8 B:94S401 4.0 68.6 1.0
O B:GLY28 4.0 59.5 1.0
CG2 B:THR31 4.1 24.2 1.0
N7 D:94S401 4.1 60.2 1.0
C11 B:94S401 4.2 69.6 1.0
CB B:THR31 4.2 33.7 1.0
C2 D:94S401 4.3 63.6 1.0
S4 B:94S401 4.3 63.9 1.0
C B:GLY28 4.4 58.4 1.0
BR2 B:94S401 4.4 72.2 0.6
CG B:GLN32 4.5 41.2 1.0
N7 B:94S401 4.5 66.9 1.0
C2 B:94S401 4.6 67.7 1.0
O16 B:94S401 4.6 65.9 1.0
CA D:MET18 4.6 46.6 1.0
CD D:ARG22 4.7 64.8 1.0
CG D:ARG22 4.7 60.5 1.0
CE D:MET18 4.7 65.2 1.0
N B:GLN32 5.0 45.7 1.0
O D:MET18 5.0 34.6 1.0

Bromine binding site 5 out of 8 in 5pzx

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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-[4-Methoxy-3-(2-Methylpropyl) Phenyl]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-[4-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br401

b:86.0
occ:0.73
 BR2 E:94S401 0.0 86.0 0.7
C8 E:94S401 1.9 86.1 1.0
C11 E:94S401 2.9 76.5 1.0
S4 E:94S401 3.1 93.7 1.0
CG E:MET18 3.8 61.7 1.0
CG2 G:THR31 4.0 43.7 1.0
N7 E:94S401 4.1 69.2 1.0
O G:GLY28 4.1 61.5 1.0
S4 G:94S401 4.1 86.6 1.0
C8 G:94S401 4.1 82.4 1.0
CA G:GLY28 4.2 48.8 1.0
CB E:MET18 4.2 57.0 1.0
C2 E:94S401 4.2 77.7 1.0
CB G:THR31 4.3 34.1 1.0
SD E:MET18 4.4 76.5 1.0
CG E:ARG22 4.4 88.2 1.0
C11 G:94S401 4.5 73.7 1.0
CD E:ARG22 4.6 99.0 1.0
C2 G:94S401 4.6 73.3 1.0
CG G:GLN32 4.6 64.5 1.0
BR2 G:94S401 4.6 79.7 0.6
C G:GLY28 4.6 52.0 1.0
O16 G:94S401 4.7 80.1 1.0
CA E:MET18 4.8 58.5 1.0
N7 G:94S401 4.8 70.5 1.0
O E:MET18 4.9 42.6 1.0
CE E:MET18 4.9 81.0 1.0

Bromine binding site 6 out of 8 in 5pzx

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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-[4-Methoxy-3-(2-Methylpropyl) Phenyl]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-[4-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br401

b:95.9
occ:0.64
 BR2 F:94S401 0.0 95.9 0.6
C8 F:94S401 1.9 92.7 1.0
C11 F:94S401 2.9 82.3 1.0
S4 F:94S401 3.1 92.6 1.0
S4 H:94S401 3.6 0.9 1.0
CG F:MET18 3.7 54.0 1.0
O H:GLY28 3.7 66.0 1.0
CB F:MET18 3.9 51.8 1.0
CA H:GLY28 4.0 57.9 1.0
CG F:ARG22 4.0 71.3 1.0
N7 F:94S401 4.1 73.6 1.0
CG H:GLN32 4.1 63.6 1.0
CD F:ARG22 4.2 71.4 1.0
SD F:MET18 4.2 62.6 1.0
C2 F:94S401 4.2 76.2 1.0
C H:GLY28 4.3 58.6 1.0
C8 H:94S401 4.4 96.2 1.0
O F:MET18 4.5 53.9 1.0
CA F:MET18 4.5 61.7 1.0
BR2 H:94S401 4.6 95.2 0.6
CG2 H:THR31 4.7 38.1 1.0
CD H:GLN32 4.7 71.0 1.0
OE1 H:GLN32 4.8 70.2 1.0
CB H:THR31 4.9 47.9 1.0
C2 H:94S401 4.9 81.9 1.0
C F:MET18 4.9 61.7 1.0
CE F:MET18 5.0 56.1 1.0

Bromine binding site 7 out of 8 in 5pzx

Go back to Bromine Binding Sites List in 5pzx
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-[4-Methoxy-3-(2-Methylpropyl) Phenyl]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-[4-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br401

b:79.7
occ:0.57
 BR2 G:94S401 0.0 79.7 0.6
C8 G:94S401 1.9 82.4 1.0
C11 G:94S401 2.9 73.7 1.0
S4 G:94S401 3.1 86.6 1.0
CG G:MET18 3.6 56.4 1.0
CB G:MET18 3.8 58.4 1.0
CA E:GLY28 4.0 53.2 1.0
S4 E:94S401 4.0 93.7 1.0
SD G:MET18 4.0 75.1 1.0
O E:GLY28 4.1 57.8 1.0
CG G:ARG22 4.1 71.9 1.0
N7 G:94S401 4.1 70.5 1.0
C2 G:94S401 4.2 73.3 1.0
CD G:ARG22 4.3 76.2 1.0
C8 E:94S401 4.4 86.1 1.0
CA G:MET18 4.4 63.1 1.0
CG E:GLN32 4.5 55.9 1.0
C E:GLY28 4.5 61.8 1.0
CG2 E:THR31 4.6 48.8 1.0
BR2 E:94S401 4.6 86.0 0.7
O G:MET18 4.7 49.3 1.0
CB E:THR31 4.7 50.7 1.0
CE G:MET18 4.9 82.0 1.0
C2 E:94S401 4.9 77.7 1.0
C G:MET18 4.9 46.6 1.0
O16 E:94S401 5.0 72.3 1.0
O E:THR27 5.0 48.5 1.0

Bromine binding site 8 out of 8 in 5pzx

Go back to Bromine Binding Sites List in 5pzx
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-[4-Methoxy-3-(2-Methylpropyl) Phenyl]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-[4-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br401

b:95.2
occ:0.59
 BR2 H:94S401 0.0 95.2 0.6
C8 H:94S401 1.9 96.2 1.0
C11 H:94S401 2.9 87.9 1.0
S4 H:94S401 3.1 0.9 1.0
CG H:MET18 3.8 64.4 1.0
O F:GLY28 3.8 70.0 1.0
CG2 F:THR31 3.9 37.3 1.0
CA F:GLY28 3.9 87.3 1.0
CB F:THR31 4.0 39.3 1.0
SD H:MET18 4.1 75.2 1.0
N7 H:94S401 4.1 83.3 1.0
S4 F:94S401 4.2 92.6 1.0
C8 F:94S401 4.2 92.7 1.0
CB H:MET18 4.2 62.1 1.0
C2 H:94S401 4.3 81.9 1.0
C F:GLY28 4.3 79.2 1.0
O16 F:94S401 4.6 66.3 1.0
BR2 F:94S401 4.6 95.9 0.6
C11 F:94S401 4.6 82.3 1.0
C2 F:94S401 4.7 76.2 1.0
CG F:GLN32 4.7 67.0 1.0
CE H:MET18 4.7 73.4 1.0
N F:GLN32 4.8 59.1 1.0
CD H:ARG22 4.8 77.8 1.0
OG1 F:THR31 4.9 46.3 1.0
N7 F:94S401 4.9 73.6 1.0
CG H:ARG22 4.9 72.9 1.0
CA H:MET18 4.9 60.6 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-Methoxy-3-(2-Methylpropyl) Phenyl]Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:39:27 2024

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