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Bromine in PDB 5q08: 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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea

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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea

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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea:
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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea, PDB code: 5q08 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) 29.21 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.220, 285.134, 83.359, 90.00, 97.57, 90.00
R / Rfree (%) 15.8 / 20.5

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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea (pdb code 5q08). 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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea, PDB code: 5q08:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5q08

Go back to Bromine Binding Sites List in 5q08
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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea


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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:41.1
occ:0.65
 BR18 A:967401 0.0 41.1 0.7
C11 A:967401 1.9 54.0 1.0
C13 A:967401 2.9 56.9 1.0
S5 A:967401 3.1 44.7 1.0
O C:GLY28 3.7 33.2 1.0
CA C:GLY28 3.7 27.6 1.0
CG A:MET18 3.8 35.4 1.0
SD A:MET18 3.8 44.5 1.0
S5 C:967401 3.9 37.9 1.0
CB A:MET18 4.0 23.2 1.0
N10 A:967401 4.1 58.5 1.0
C C:GLY28 4.1 34.6 1.0
C11 C:967401 4.2 52.8 1.0
C4 A:967401 4.2 52.5 1.0
CG C:GLN32 4.2 34.2 1.0
CG2 C:THR31 4.2 25.5 1.0
CD A:ARG22 4.3 48.2 1.0
CG A:ARG22 4.4 42.8 1.0
CB C:THR31 4.4 23.9 1.0
BR18 C:967401 4.6 45.7 0.7
CD C:GLN32 4.6 37.6 1.0
C4 C:967401 4.6 46.5 1.0
CE A:MET18 4.7 54.3 1.0
CA A:MET18 4.7 35.9 1.0
O17 C:967401 4.8 45.0 1.0
C13 C:967401 4.8 48.9 1.0
O A:MET18 4.9 40.0 1.0
O C:THR27 5.0 37.3 1.0
N C:GLY28 5.0 33.5 1.0
OE1 C:GLN32 5.0 33.3 1.0

Bromine binding site 2 out of 8 in 5q08

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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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea


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

b:46.1
occ:0.65
 BR18 B:967401 0.0 46.1 0.7
C11 B:967401 1.9 60.8 1.0
C13 B:967401 2.9 58.7 1.0
S5 B:967401 3.1 52.0 1.0
CA D:GLY28 3.7 18.9 1.0
O D:GLY28 3.7 28.1 1.0
CG B:MET18 3.8 35.1 1.0
SD B:MET18 3.8 43.1 1.0
S5 D:967401 3.8 39.7 1.0
CG2 D:THR31 3.9 24.2 1.0
C11 D:967401 4.0 51.1 1.0
CB B:MET18 4.1 24.3 1.0
N10 B:967401 4.1 54.9 1.0
C D:GLY28 4.1 27.8 1.0
CB D:THR31 4.2 23.7 1.0
C4 B:967401 4.2 59.1 1.0
BR18 D:967401 4.4 51.2 0.7
CD B:ARG22 4.4 47.1 1.0
CG B:ARG22 4.5 39.3 1.0
O17 D:967401 4.5 46.0 1.0
CG D:GLN32 4.6 22.6 1.0
CE B:MET18 4.6 44.1 1.0
C4 D:967401 4.6 48.0 1.0
C13 D:967401 4.7 50.5 1.0
CA B:MET18 4.8 36.5 1.0
OG1 D:THR31 4.9 28.2 1.0
N D:GLN32 5.0 22.2 1.0
N D:GLY28 5.0 24.8 1.0

Bromine binding site 3 out of 8 in 5q08

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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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea


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

b:45.7
occ:0.70
 BR18 C:967401 0.0 45.7 0.7
C11 C:967401 1.9 52.8 1.0
C13 C:967401 3.0 48.9 1.0
S5 C:967401 3.1 37.9 1.0
O A:GLY28 3.6 33.7 1.0
SD C:MET18 3.6 43.7 1.0
CA A:GLY28 3.7 39.0 1.0
CG C:MET18 3.7 33.9 1.0
CB C:MET18 4.0 29.2 1.0
C A:GLY28 4.1 35.5 1.0
CG2 A:THR31 4.2 28.1 1.0
N10 C:967401 4.2 41.1 1.0
S5 A:967401 4.2 44.7 1.0
CB A:THR31 4.2 33.5 1.0
C11 A:967401 4.2 54.0 1.0
C4 C:967401 4.3 46.5 1.0
CD C:ARG22 4.3 58.4 1.0
CG A:GLN32 4.3 36.7 1.0
CG C:ARG22 4.4 52.9 1.0
O17 A:967401 4.5 43.3 1.0
CE C:MET18 4.6 44.1 1.0
BR18 A:967401 4.6 41.1 0.7
C13 A:967401 4.7 56.9 1.0
CD A:GLN32 4.7 42.0 1.0
C4 A:967401 4.7 52.5 1.0
CA C:MET18 4.8 34.6 1.0
N A:GLN32 4.9 26.0 1.0
N A:GLY28 5.0 36.9 1.0
OG1 A:THR31 5.0 35.0 1.0
N10 A:967401 5.0 58.5 1.0

Bromine binding site 4 out of 8 in 5q08

Go back to Bromine Binding Sites List in 5q08
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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea


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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:51.2
occ:0.74
 BR18 D:967401 0.0 51.2 0.7
C11 D:967401 1.9 51.1 1.0
C13 D:967401 2.9 50.5 1.0
S5 D:967401 3.1 39.7 1.0
O B:GLY28 3.6 32.2 1.0
CA B:GLY28 3.7 28.9 1.0
SD D:MET18 3.8 39.9 1.0
S5 B:967401 3.8 52.0 1.0
CG D:MET18 3.9 30.3 1.0
C11 B:967401 4.0 60.8 1.0
C B:GLY28 4.1 29.2 1.0
CB D:MET18 4.1 30.4 1.0
N10 D:967401 4.1 49.6 1.0
CG2 B:THR31 4.2 26.8 1.0
CD D:ARG22 4.2 60.1 1.0
C4 D:967401 4.3 48.0 1.0
CB B:THR31 4.3 26.2 1.0
CG B:GLN32 4.3 33.2 1.0
BR18 B:967401 4.4 46.1 0.7
CG D:ARG22 4.4 46.9 1.0
O17 B:967401 4.6 53.5 1.0
C4 B:967401 4.6 59.1 1.0
C13 B:967401 4.7 58.7 1.0
CD B:GLN32 4.8 42.9 1.0
CE D:MET18 4.8 46.7 1.0
CA D:MET18 4.9 34.6 1.0
N B:GLN32 4.9 28.8 1.0
N B:GLY28 5.0 40.4 1.0

Bromine binding site 5 out of 8 in 5q08

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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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea


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

b:41.2
occ:0.66
 BR18 E:967401 0.0 41.2 0.7
C11 E:967401 1.9 48.7 1.0
C13 E:967401 2.9 43.0 1.0
S5 E:967401 3.1 41.0 1.0
O G:GLY28 3.7 34.3 1.0
CA G:GLY28 3.7 36.1 1.0
CG E:MET18 3.7 38.9 1.0
SD E:MET18 3.7 47.5 1.0
CG2 G:THR31 4.0 24.4 1.0
CB E:MET18 4.0 38.1 1.0
S5 G:967401 4.0 40.9 1.0
N10 E:967401 4.1 47.9 1.0
C G:GLY28 4.1 36.3 1.0
CB G:THR31 4.2 29.2 1.0
C11 G:967401 4.2 50.7 1.0
C4 E:967401 4.2 43.4 1.0
CD E:ARG22 4.3 56.2 1.0
CG E:ARG22 4.4 45.9 1.0
CG G:GLN32 4.4 31.3 1.0
O17 G:967401 4.6 43.0 1.0
CE E:MET18 4.7 55.8 1.0
BR18 G:967401 4.7 40.7 0.6
C4 G:967401 4.7 46.4 1.0
CA E:MET18 4.8 38.5 1.0
C13 G:967401 4.8 47.6 1.0
CD G:GLN32 4.8 46.7 1.0
N G:GLN32 4.9 31.6 1.0
O E:MET18 5.0 42.2 1.0

Bromine binding site 6 out of 8 in 5q08

Go back to Bromine Binding Sites List in 5q08
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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea


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

b:52.1
occ:0.67
 BR18 F:967401 0.0 52.1 0.7
C11 F:967401 1.9 56.4 1.0
C13 F:967401 2.9 50.7 1.0
S5 F:967401 3.1 44.2 1.0
O H:GLY28 3.7 36.1 1.0
CG F:MET18 3.7 44.3 1.0
SD F:MET18 3.8 43.4 1.0
CA H:GLY28 3.8 30.6 1.0
CB F:MET18 4.0 37.3 1.0
S5 H:967401 4.1 49.5 1.0
CG2 H:THR31 4.1 28.4 1.0
N10 F:967401 4.1 44.1 1.0
C H:GLY28 4.2 35.3 1.0
C11 H:967401 4.2 57.1 1.0
CG H:GLN32 4.2 33.7 1.0
C4 F:967401 4.3 48.8 1.0
CD F:ARG22 4.3 53.4 1.0
CB H:THR31 4.4 33.0 1.0
CG F:ARG22 4.4 47.1 1.0
BR18 H:967401 4.6 51.0 0.7
CE F:MET18 4.6 56.4 1.0
CD H:GLN32 4.7 34.4 1.0
CA F:MET18 4.7 35.6 1.0
C4 H:967401 4.8 56.7 1.0
O17 H:967401 4.8 45.7 1.0
C13 H:967401 4.8 59.0 1.0
O F:MET18 4.9 39.0 1.0
N H:GLN32 4.9 29.6 1.0
OE1 H:GLN32 5.0 41.0 1.0

Bromine binding site 7 out of 8 in 5q08

Go back to Bromine Binding Sites List in 5q08
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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea


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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br401

b:40.7
occ:0.62
 BR18 G:967401 0.0 40.7 0.6
C11 G:967401 1.9 50.7 1.0
C13 G:967401 2.9 47.6 1.0
S5 G:967401 3.1 40.9 1.0
CA E:GLY28 3.6 33.0 1.0
O E:GLY28 3.6 36.5 1.0
SD G:MET18 3.7 46.0 1.0
CG G:MET18 3.7 37.0 1.0
CB G:MET18 3.9 28.2 1.0
S5 E:967401 4.0 41.0 1.0
C E:GLY28 4.0 39.4 1.0
N10 G:967401 4.1 44.0 1.0
CG2 E:THR31 4.2 24.1 1.0
CD G:ARG22 4.2 59.9 1.0
C11 E:967401 4.2 48.7 1.0
C4 G:967401 4.3 46.4 1.0
CG E:GLN32 4.3 37.1 1.0
CG G:ARG22 4.3 52.0 1.0
CB E:THR31 4.4 28.2 1.0
CD E:GLN32 4.7 37.8 1.0
BR18 E:967401 4.7 41.2 0.7
C4 E:967401 4.7 43.4 1.0
CE G:MET18 4.7 57.2 1.0
CA G:MET18 4.7 31.9 1.0
O17 E:967401 4.8 39.9 1.0
C13 E:967401 4.8 43.0 1.0
O G:MET18 4.9 37.2 1.0
N E:GLY28 4.9 36.1 1.0
O E:THR27 4.9 39.7 1.0
N E:GLN32 5.0 29.2 1.0

Bromine binding site 8 out of 8 in 5q08

Go back to Bromine Binding Sites List in 5q08
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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea


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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1,3-Thiazol-2-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br401

b:51.0
occ:0.70
 BR18 H:967401 0.0 51.0 0.7
C11 H:967401 1.9 57.1 1.0
C13 H:967401 2.9 59.0 1.0
S5 H:967401 3.1 49.5 1.0
O F:GLY28 3.7 34.1 1.0
SD H:MET18 3.7 50.0 1.0
CG H:MET18 3.8 38.5 1.0
CA F:GLY28 3.8 37.7 1.0
CB H:MET18 4.0 27.8 1.0
S5 F:967401 4.1 44.2 1.0
C F:GLY28 4.1 39.2 1.0
CG2 F:THR31 4.1 35.4 1.0
N10 H:967401 4.1 58.2 1.0
C11 F:967401 4.2 56.4 1.0
C4 H:967401 4.3 56.7 1.0
CB F:THR31 4.3 31.2 1.0
CD H:ARG22 4.3 53.5 1.0
CG F:GLN32 4.4 36.5 1.0
CG H:ARG22 4.4 52.1 1.0
BR18 F:967401 4.6 52.1 0.7
CE H:MET18 4.7 48.2 1.0
CA H:MET18 4.8 33.0 1.0
O17 F:967401 4.8 47.5 1.0
C4 F:967401 4.8 48.8 1.0
CD F:GLN32 4.8 43.3 1.0
C13 F:967401 4.8 50.7 1.0
N F:GLN32 4.9 29.5 1.0
O H:MET18 4.9 30.7 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-(1-Benzothiophen-3-Ylsulfonyl)-3-(5-Bromo-1, 3-Thiazol-2-Yl)Urea To Be Published.
Page generated: Thu Jul 11 00:46:16 2024

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