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Bromine in PDB 5pzz: 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-(3,4-Dichlorophenyl)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-(3,4-Dichlorophenyl)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-(3,4-Dichlorophenyl)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-(3,4-Dichlorophenyl)Sulfonylurea, PDB code: 5pzz 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) 24.46 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.001, 283.850, 83.478, 90.00, 97.75, 90.00
R / Rfree (%) 18.4 / 24.9

Other elements in 5pzz:

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-(3,4-Dichlorophenyl)Sulfonylurea also contains other interesting chemical elements:

Chlorine (Cl) 16 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-(3,4-Dichlorophenyl)Sulfonylurea (pdb code 5pzz). 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-(3,4-Dichlorophenyl)Sulfonylurea, PDB code: 5pzz:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5pzz

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

b:74.6
occ:0.75
 BR1 A:94Y401 0.0 74.6 0.8
C9 A:94Y401 1.9 76.0 1.0
C11 A:94Y401 2.9 72.2 1.0
S4 A:94Y401 3.1 63.1 1.0
CG A:MET18 3.7 42.4 1.0
CA C:GLY28 3.8 36.3 1.0
O C:GLY28 3.9 58.6 1.0
CG2 C:THR31 4.0 29.1 1.0
CB A:MET18 4.0 40.9 1.0
S4 C:94Y401 4.0 61.5 1.0
N7 A:94Y401 4.1 68.9 1.0
SD A:MET18 4.1 55.7 1.0
C9 C:94Y401 4.2 70.8 1.0
C2 A:94Y401 4.2 70.5 1.0
C C:GLY28 4.2 39.9 1.0
CD A:ARG22 4.3 59.4 1.0
CG A:ARG22 4.4 59.7 1.0
CB C:THR31 4.5 35.9 1.0
CG C:GLN32 4.5 30.6 1.0
BR1 C:94Y401 4.6 66.1 0.7
CA A:MET18 4.7 47.2 1.0
O A:MET18 4.7 51.2 1.0
C2 C:94Y401 4.7 65.3 1.0
O C:THR27 4.7 45.8 1.0
C11 C:94Y401 4.8 66.3 1.0
O16 C:94Y401 4.8 58.2 1.0
CD C:GLN32 4.9 49.6 1.0
CE A:MET18 4.9 66.4 1.0
N C:GLY28 5.0 44.4 1.0

Bromine binding site 2 out of 8 in 5pzz

Go back to Bromine Binding Sites List in 5pzz
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-(3,4-Dichlorophenyl)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-(3,4-Dichlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:78.5
occ:0.65
 BR1 B:94Y401 0.0 78.5 0.7
C9 B:94Y401 1.9 77.2 1.0
C11 B:94Y401 2.9 79.5 1.0
S4 B:94Y401 3.1 70.9 1.0
CG B:MET18 3.6 36.0 1.0
CB B:MET18 3.7 40.0 1.0
CA D:GLY28 3.8 35.7 1.0
O D:GLY28 3.8 54.1 1.0
SD B:MET18 3.9 58.3 1.0
N7 B:94Y401 4.1 70.5 1.0
S4 D:94Y401 4.2 60.1 1.0
CG2 D:THR31 4.2 42.9 1.0
C9 D:94Y401 4.2 70.4 1.0
C2 B:94Y401 4.2 76.5 1.0
CD B:ARG22 4.2 55.2 1.0
C D:GLY28 4.3 41.2 1.0
CG B:ARG22 4.3 52.6 1.0
O B:MET18 4.4 54.8 1.0
CA B:MET18 4.4 44.6 1.0
CG D:GLN32 4.5 36.1 1.0
CB D:THR31 4.5 45.5 1.0
BR1 D:94Y401 4.6 74.5 0.7
C11 D:94Y401 4.7 68.9 1.0
C2 D:94Y401 4.7 67.3 1.0
O16 D:94Y401 4.8 56.6 1.0
C B:MET18 4.8 50.9 1.0
CE B:MET18 4.9 71.9 1.0
O D:THR27 5.0 71.2 1.0
N D:GLN32 5.0 43.0 1.0
N7 D:94Y401 5.0 64.4 1.0

Bromine binding site 3 out of 8 in 5pzz

Go back to Bromine Binding Sites List in 5pzz
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-(3,4-Dichlorophenyl)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-(3,4-Dichlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:66.1
occ:0.66
 BR1 C:94Y401 0.0 66.1 0.7
C9 C:94Y401 1.9 70.8 1.0
C11 C:94Y401 2.9 66.3 1.0
S4 C:94Y401 3.1 61.5 1.0
CG C:MET18 3.5 41.1 1.0
CB C:MET18 3.8 40.5 1.0
SD C:MET18 3.9 57.2 1.0
O A:GLY28 3.9 50.9 1.0
CA A:GLY28 3.9 53.8 1.0
S4 A:94Y401 4.0 63.1 1.0
N7 C:94Y401 4.1 61.3 1.0
CG2 A:THR31 4.2 41.7 1.0
C2 C:94Y401 4.2 65.3 1.0
C9 A:94Y401 4.2 76.0 1.0
CD C:ARG22 4.3 62.6 1.0
CG C:ARG22 4.4 51.7 1.0
CG A:GLN32 4.4 35.7 1.0
C A:GLY28 4.4 42.2 1.0
CA C:MET18 4.5 41.0 1.0
CE C:MET18 4.6 58.5 1.0
CB A:THR31 4.6 43.6 1.0
BR1 A:94Y401 4.6 74.6 0.8
C2 A:94Y401 4.7 70.5 1.0
O C:MET18 4.7 56.4 1.0
O16 A:94Y401 4.8 62.1 1.0
CD A:GLN32 4.8 52.6 1.0
C11 A:94Y401 4.9 72.2 1.0

Bromine binding site 4 out of 8 in 5pzz

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

b:74.5
occ:0.71
 BR1 D:94Y401 0.0 74.5 0.7
C9 D:94Y401 1.9 70.4 1.0
C11 D:94Y401 2.9 68.9 1.0
S4 D:94Y401 3.1 60.1 1.0
CG D:MET18 3.7 41.0 1.0
CA B:GLY28 3.7 54.9 1.0
CG2 B:THR31 3.8 45.5 1.0
CB D:MET18 3.9 37.5 1.0
SD D:MET18 3.9 59.3 1.0
S4 B:94Y401 3.9 70.9 1.0
O B:GLY28 4.0 52.1 1.0
N7 D:94Y401 4.1 64.4 1.0
C9 B:94Y401 4.2 77.2 1.0
C2 D:94Y401 4.2 67.3 1.0
C B:GLY28 4.3 51.2 1.0
CB B:THR31 4.3 42.1 1.0
CD D:ARG22 4.5 61.4 1.0
CG B:GLN32 4.5 55.0 1.0
BR1 B:94Y401 4.6 78.5 0.7
CA D:MET18 4.6 39.7 1.0
CG D:ARG22 4.6 58.8 1.0
C2 B:94Y401 4.6 76.5 1.0
CE D:MET18 4.7 64.1 1.0
C11 B:94Y401 4.8 79.5 1.0
CD B:GLN32 4.8 62.4 1.0
O16 B:94Y401 4.8 68.4 1.0
O D:MET18 4.9 51.7 1.0
O B:THR27 4.9 58.9 1.0
N B:GLY28 5.0 61.0 1.0

Bromine binding site 5 out of 8 in 5pzz

Go back to Bromine Binding Sites List in 5pzz
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-(3,4-Dichlorophenyl)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-(3,4-Dichlorophenyl)Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br401

b:78.7
occ:0.78
 BR1 E:94Y401 0.0 78.7 0.8
C9 E:94Y401 1.9 77.8 1.0
C11 E:94Y401 2.9 74.0 1.0
S4 E:94Y401 3.1 66.8 1.0
O G:GLY28 3.7 49.5 1.0
CG E:MET18 3.7 44.7 1.0
CG2 G:THR31 3.8 31.8 1.0
CA G:GLY28 3.9 52.0 1.0
CB E:MET18 4.0 58.0 1.0
SD E:MET18 4.0 66.8 1.0
S4 G:94Y401 4.0 71.5 1.0
N7 E:94Y401 4.1 75.5 1.0
C2 E:94Y401 4.2 73.9 1.0
C G:GLY28 4.3 51.4 1.0
C9 G:94Y401 4.3 76.6 1.0
CD E:ARG22 4.3 80.2 1.0
CG E:ARG22 4.3 73.4 1.0
CB G:THR31 4.4 54.1 1.0
CG G:GLN32 4.4 60.4 1.0
C2 G:94Y401 4.6 70.7 1.0
CA E:MET18 4.7 68.2 1.0
CD G:GLN32 4.7 76.0 1.0
O16 G:94Y401 4.7 49.1 1.0
C11 G:94Y401 4.8 66.2 1.0
O E:MET18 4.8 53.9 1.0
CE E:MET18 4.8 65.6 1.0
BR1 G:94Y401 4.8 66.1 0.6
N7 G:94Y401 4.9 63.0 1.0
N G:GLN32 5.0 46.8 1.0

Bromine binding site 6 out of 8 in 5pzz

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

b:94.0
occ:0.70
 BR1 F:94Y401 0.0 94.0 0.7
C9 F:94Y401 1.9 98.1 1.0
C11 F:94Y401 2.9 97.9 1.0
S4 F:94Y401 3.1 91.1 1.0
CG F:MET18 3.6 52.1 1.0
O H:GLY28 3.7 77.6 1.0
CB F:MET18 3.8 44.7 1.0
S4 H:94Y401 3.8 87.0 1.0
CA H:GLY28 3.9 73.5 1.0
SD F:MET18 4.0 71.2 1.0
CG2 H:THR31 4.0 49.9 1.0
CD F:ARG22 4.1 80.5 1.0
N7 F:94Y401 4.1 95.2 1.0
CG F:ARG22 4.2 72.9 1.0
C2 F:94Y401 4.2 95.4 1.0
C H:GLY28 4.2 70.1 1.0
C9 H:94Y401 4.3 88.1 1.0
CG H:GLN32 4.3 66.1 1.0
CA F:MET18 4.4 59.2 1.0
BR1 H:94Y401 4.5 84.2 0.6
O F:MET18 4.5 69.2 1.0
CB H:THR31 4.6 59.3 1.0
CD H:GLN32 4.6 77.6 1.0
C2 H:94Y401 4.8 86.2 1.0
CE F:MET18 4.9 79.1 1.0
C F:MET18 4.9 68.7 1.0
NE2 H:GLN32 4.9 83.8 1.0
O16 H:94Y401 4.9 78.8 1.0
N H:GLN32 5.0 65.2 1.0

Bromine binding site 7 out of 8 in 5pzz

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

b:66.1
occ:0.56
 BR1 G:94Y401 0.0 66.1 0.6
C9 G:94Y401 1.9 76.6 1.0
C11 G:94Y401 2.9 66.2 1.0
S4 G:94Y401 3.1 71.5 1.0
CG G:MET18 3.5 47.8 1.0
CB G:MET18 3.8 44.2 1.0
O E:GLY28 3.8 66.5 1.0
CA E:GLY28 3.8 57.4 1.0
SD G:MET18 3.9 69.8 1.0
S4 E:94Y401 4.1 66.8 1.0
N7 G:94Y401 4.1 63.0 1.0
CG G:ARG22 4.1 49.5 1.0
CD G:ARG22 4.1 64.3 1.0
CG2 E:THR31 4.2 37.9 1.0
C2 G:94Y401 4.2 70.7 1.0
C E:GLY28 4.3 62.5 1.0
CA G:MET18 4.4 51.0 1.0
C9 E:94Y401 4.5 77.8 1.0
CG E:GLN32 4.5 44.0 1.0
CB E:THR31 4.5 48.2 1.0
O G:MET18 4.6 54.2 1.0
CE G:MET18 4.7 74.2 1.0
BR1 E:94Y401 4.8 78.7 0.8
O16 E:94Y401 4.8 54.6 1.0
C2 E:94Y401 4.9 73.9 1.0
CD E:GLN32 4.9 58.9 1.0
C G:MET18 4.9 51.3 1.0
O E:THR27 5.0 57.6 1.0

Bromine binding site 8 out of 8 in 5pzz

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

b:84.2
occ:0.62
 BR1 H:94Y401 0.0 84.2 0.6
C9 H:94Y401 1.9 88.1 1.0
C11 H:94Y401 2.9 90.7 1.0
S4 H:94Y401 3.1 87.0 1.0
O F:GLY28 3.5 70.4 1.0
CG H:MET18 3.7 74.2 1.0
CG2 F:THR31 3.8 55.4 1.0
CA F:GLY28 3.8 75.0 1.0
SD H:MET18 3.8 81.3 1.0
S4 F:94Y401 3.9 91.1 1.0
CB H:MET18 4.0 72.0 1.0
C9 F:94Y401 4.0 98.1 1.0
C F:GLY28 4.1 71.9 1.0
CB F:THR31 4.1 53.6 1.0
N7 H:94Y401 4.1 90.2 1.0
C2 H:94Y401 4.2 86.2 1.0
BR1 F:94Y401 4.5 94.0 0.7
C11 F:94Y401 4.5 97.9 1.0
C2 F:94Y401 4.5 95.4 1.0
O16 F:94Y401 4.5 74.6 1.0
CD H:ARG22 4.6 74.8 1.0
CE H:MET18 4.7 81.0 1.0
N7 F:94Y401 4.8 95.2 1.0
CA H:MET18 4.8 73.0 1.0
CG F:GLN32 4.8 78.8 1.0
CG H:ARG22 4.9 69.5 1.0
OG1 F:THR31 4.9 63.3 1.0
O H:MET18 5.0 80.6 1.0
N F:GLN32 5.0 65.2 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-(3,4-Dichlorophenyl) Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:40:23 2024

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