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Bromine in PDB 5pzt: 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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea, PDB code: 5pzt 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) 29.50 / 2.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.435, 294.192, 83.569, 90.00, 97.56, 90.00
R / Rfree (%) 19.3 / 26.1

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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea (pdb code 5pzt). 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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea, PDB code: 5pzt:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5pzt

Go back to Bromine Binding Sites List in 5pzt
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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:75.2
occ:0.86
 BR2 A:947401 0.0 75.2 0.9
C8 A:947401 1.9 85.6 1.0
C12 A:947401 2.9 80.8 1.0
S4 A:947401 3.1 85.3 1.0
S4 C:947401 3.6 65.3 1.0
CG A:MET18 3.9 63.9 1.0
O C:GLY28 3.9 61.2 1.0
CG2 C:THR31 4.0 43.7 1.0
CA C:GLY28 4.0 53.3 1.0
SD A:MET18 4.1 66.6 1.0
C8 C:947401 4.1 67.6 1.0
N7 A:947401 4.1 74.8 1.0
CB A:MET18 4.1 65.0 1.0
CG A:ARG22 4.1 79.2 1.0
CD A:ARG22 4.2 93.2 1.0
C2 A:947401 4.2 76.9 1.0
CB C:THR31 4.2 37.6 1.0
O17 C:947401 4.3 76.5 1.0
C2 C:947401 4.3 62.6 1.0
C C:GLY28 4.4 54.9 1.0
CE A:MET18 4.6 64.9 1.0
BR2 C:947401 4.6 58.2 0.7
C12 C:947401 4.7 64.9 1.0
CA A:MET18 4.8 65.7 1.0
O A:MET18 4.8 56.6 1.0
N7 C:947401 4.9 57.0 1.0
C5 C:947401 4.9 61.5 1.0
N6 C:947401 4.9 60.7 1.0

Bromine binding site 2 out of 8 in 5pzt

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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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:58.5
occ:0.74
 BR2 B:947401 0.0 58.5 0.7
C8 B:947401 1.9 75.4 1.0
C12 B:947401 2.9 79.2 1.0
S4 B:947401 3.1 75.5 1.0
CG B:MET18 3.7 48.3 1.0
CA D:GLY28 3.8 51.1 1.0
CB B:MET18 3.9 46.7 1.0
O D:GLY28 3.9 55.1 1.0
SD B:MET18 4.0 56.1 1.0
N7 B:947401 4.1 78.7 1.0
CG D:GLN32 4.1 65.0 1.0
S4 D:947401 4.1 69.7 1.0
CG2 D:THR31 4.2 33.1 1.0
CG B:ARG22 4.2 43.7 1.0
C2 B:947401 4.2 74.5 1.0
C D:GLY28 4.3 57.1 1.0
CD B:ARG22 4.4 54.8 1.0
CA B:MET18 4.6 51.4 1.0
CB D:THR31 4.6 33.4 1.0
C8 D:947401 4.6 72.4 1.0
O B:MET18 4.6 77.8 1.0
O17 D:947401 4.6 66.8 1.0
CE B:MET18 4.7 48.2 1.0
CD D:GLN32 4.7 79.7 1.0
C2 D:947401 4.8 58.8 1.0
N D:GLN32 4.9 30.7 1.0
C B:MET18 4.9 66.5 1.0
O D:THR27 5.0 67.2 1.0

Bromine binding site 3 out of 8 in 5pzt

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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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:58.2
occ:0.72
 BR2 C:947401 0.0 58.2 0.7
C8 C:947401 1.9 67.6 1.0
C12 C:947401 2.9 64.9 1.0
S4 C:947401 3.1 65.3 1.0
CG C:MET18 3.8 45.4 1.0
CA A:GLY28 3.8 78.5 1.0
CB C:MET18 3.9 45.0 1.0
O A:GLY28 3.9 69.1 1.0
SD C:MET18 4.0 64.6 1.0
S4 A:947401 4.0 85.3 1.0
N7 C:947401 4.1 57.0 1.0
CG C:ARG22 4.1 95.5 1.0
C8 A:947401 4.1 85.6 1.0
C2 C:947401 4.2 62.6 1.0
CG A:GLN32 4.2 87.7 1.0
C A:GLY28 4.3 74.9 1.0
CG2 A:THR31 4.4 62.7 1.0
CD C:ARG22 4.4 0.8 1.0
CB A:THR31 4.5 64.8 1.0
C2 A:947401 4.6 76.9 1.0
CA C:MET18 4.6 43.6 1.0
C12 A:947401 4.6 80.8 1.0
BR2 A:947401 4.6 75.2 0.9
O C:MET18 4.7 61.8 1.0
O17 A:947401 4.7 92.6 1.0
CE C:MET18 4.7 70.2 1.0
CD A:GLN32 4.7 98.2 1.0
N7 A:947401 4.9 74.8 1.0
O A:THR27 4.9 56.1 1.0

Bromine binding site 4 out of 8 in 5pzt

Go back to Bromine Binding Sites List in 5pzt
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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:69.7
occ:0.93
 BR2 D:947401 0.0 69.7 0.9
C8 D:947401 1.8 72.4 1.0
C12 D:947401 2.9 62.9 1.0
S4 D:947401 3.1 69.7 1.0
CG D:MET18 3.7 47.2 1.0
S4 B:947401 3.8 75.5 1.0
O B:GLY28 3.8 67.6 1.0
CB D:MET18 3.9 34.7 1.0
CA B:GLY28 4.0 57.6 1.0
SD D:MET18 4.0 57.8 1.0
N7 D:947401 4.1 55.8 1.0
CG2 B:THR31 4.1 31.5 1.0
C2 D:947401 4.2 58.8 1.0
CG D:ARG22 4.3 75.4 1.0
C B:GLY28 4.4 67.2 1.0
CG B:GLN32 4.4 82.5 1.0
CB B:THR31 4.5 40.7 1.0
CA D:MET18 4.5 33.3 1.0
C8 B:947401 4.6 75.4 1.0
CE D:MET18 4.6 40.2 1.0
CD D:ARG22 4.6 79.1 1.0
C2 B:947401 4.7 74.5 1.0
O D:MET18 4.7 65.5 1.0
O17 B:947401 4.8 67.9 1.0
CD B:GLN32 4.8 91.5 1.0

Bromine binding site 5 out of 8 in 5pzt

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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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br401

b:61.3
occ:0.73
 BR2 E:947401 0.0 61.3 0.7
C8 E:947401 1.9 66.0 1.0
C12 E:947401 2.9 58.9 1.0
S4 E:947401 3.1 66.7 1.0
S4 G:947401 3.7 63.6 1.0
O G:GLY28 3.8 67.4 1.0
CA G:GLY28 3.9 73.8 1.0
CG E:MET18 4.0 56.7 1.0
N7 E:947401 4.1 52.1 1.0
CB E:MET18 4.1 54.3 1.0
CG E:ARG22 4.2 97.8 1.0
C8 G:947401 4.2 68.0 1.0
C2 E:947401 4.2 52.5 1.0
CG2 G:THR31 4.2 66.0 1.0
SD E:MET18 4.2 66.4 1.0
C G:GLY28 4.3 71.4 1.0
CB G:THR31 4.4 61.3 1.0
O17 G:947401 4.4 79.5 1.0
C2 G:947401 4.4 65.0 1.0
CD E:ARG22 4.6 0.0 1.0
CG G:GLN32 4.6 82.6 1.0
O E:MET18 4.7 61.0 1.0
CA E:MET18 4.7 54.7 1.0
BR2 G:947401 4.8 66.8 0.7
C12 G:947401 4.8 64.8 1.0
CE E:MET18 4.8 66.8 1.0
N7 G:947401 4.9 60.3 1.0
C5 G:947401 4.9 63.5 1.0
N6 G:947401 5.0 64.8 1.0

Bromine binding site 6 out of 8 in 5pzt

Go back to Bromine Binding Sites List in 5pzt
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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br401

b:59.1
occ:0.80
 BR2 F:947401 0.0 59.1 0.8
C8 F:947401 1.9 66.8 1.0
C12 F:947401 2.9 67.9 1.0
S4 F:947401 3.1 65.8 1.0
CG F:MET18 3.7 46.3 1.0
O H:GLY28 3.8 72.0 1.0
S4 H:947401 3.9 65.9 1.0
CA H:GLY28 3.9 49.8 1.0
SD F:MET18 4.0 56.6 1.0
N7 F:947401 4.1 60.2 1.0
CB F:MET18 4.1 48.3 1.0
CE F:MET18 4.2 50.6 1.0
C2 F:947401 4.2 63.1 1.0
CG2 H:THR31 4.2 29.7 1.0
CG F:ARG22 4.2 76.8 1.0
C H:GLY28 4.3 54.3 1.0
CG H:GLN32 4.3 60.2 1.0
C8 H:947401 4.4 62.0 1.0
CD F:ARG22 4.6 90.4 1.0
CB H:THR31 4.6 43.9 1.0
CA F:MET18 4.7 50.5 1.0
C2 H:947401 4.7 60.0 1.0
O17 H:947401 4.7 69.3 1.0
CD H:GLN32 4.8 82.2 1.0
BR2 H:947401 4.8 55.6 0.7
O F:MET18 4.9 57.5 1.0

Bromine binding site 7 out of 8 in 5pzt

Go back to Bromine Binding Sites List in 5pzt
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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br401

b:66.8
occ:0.70
 BR2 G:947401 0.0 66.8 0.7
C8 G:947401 1.9 68.0 1.0
C12 G:947401 2.9 64.8 1.0
S4 G:947401 3.1 63.6 1.0
CG G:MET18 3.6 49.1 1.0
SD G:MET18 3.8 63.3 1.0
CB G:MET18 3.9 48.1 1.0
O E:GLY28 4.0 78.4 1.0
CA E:GLY28 4.0 72.6 1.0
S4 E:947401 4.1 66.7 1.0
CG2 E:THR31 4.1 61.7 1.0
CG G:ARG22 4.1 0.7 1.0
N7 G:947401 4.1 60.3 1.0
CG E:GLN32 4.2 73.4 1.0
C2 G:947401 4.2 65.0 1.0
CD G:ARG22 4.4 0.5 1.0
C8 E:947401 4.4 66.0 1.0
O17 E:947401 4.4 81.2 1.0
C E:GLY28 4.4 72.5 1.0
CB E:THR31 4.5 57.4 1.0
CE G:MET18 4.5 59.6 1.0
CA G:MET18 4.6 59.5 1.0
CD E:GLN32 4.8 85.3 1.0
C2 E:947401 4.8 52.5 1.0
BR2 E:947401 4.8 61.3 0.7
O G:MET18 4.9 67.6 1.0
N E:GLN32 4.9 60.9 1.0
C12 E:947401 5.0 58.9 1.0

Bromine binding site 8 out of 8 in 5pzt

Go back to Bromine Binding Sites List in 5pzt
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-(3-Ethyl-4-Phenylphenyl)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-(3-Ethyl-4-Phenylphenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br401

b:55.6
occ:0.69
 BR2 H:947401 0.0 55.6 0.7
C8 H:947401 1.9 62.0 1.0
C12 H:947401 2.9 67.5 1.0
S4 H:947401 3.1 65.9 1.0
O F:GLY28 3.8 60.7 1.0
CG H:MET18 3.8 51.4 1.0
CG2 F:THR31 3.8 44.8 1.0
CA F:GLY28 4.0 55.7 1.0
CB H:MET18 4.0 43.4 1.0
SD H:MET18 4.0 67.2 1.0
N7 H:947401 4.1 54.8 1.0
S4 F:947401 4.1 65.8 1.0
CG F:GLN32 4.2 71.8 1.0
C2 H:947401 4.2 60.0 1.0
CG H:ARG22 4.3 77.2 1.0
C F:GLY28 4.3 62.1 1.0
CB F:THR31 4.4 42.4 1.0
C8 F:947401 4.4 66.8 1.0
O17 F:947401 4.5 51.8 1.0
CD H:ARG22 4.5 85.2 1.0
CA H:MET18 4.6 46.5 1.0
CD F:GLN32 4.7 83.6 1.0
CE H:MET18 4.8 56.5 1.0
C2 F:947401 4.8 63.1 1.0
O H:MET18 4.8 72.8 1.0
BR2 F:947401 4.8 59.1 0.8
N F:GLN32 4.9 63.6 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-(3-Ethyl-4-Phenylphenyl) Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:39:04 2024

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