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Bromine in PDB 5q00: Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide

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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide

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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide:
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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide, PDB code: 5q00 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) 29.77 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.010, 286.622, 83.524, 90.00, 97.39, 90.00
R / Rfree (%) 18.1 / 25.7

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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide (pdb code 5q00). 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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide, PDB code: 5q00:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5q00

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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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide


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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:80.4
occ:0.48
 BR22 A:95D401 0.0 80.4 0.5
C13 A:95D401 1.9 94.2 1.0
C14 A:95D401 2.9 93.6 1.0
S8 A:95D401 3.1 0.3 1.0
CG A:MET18 3.4 66.9 1.0
SD A:MET18 3.6 88.0 1.0
CG2 C:THR31 3.6 31.3 1.0
CB A:MET18 3.6 49.9 1.0
O C:GLY28 3.9 44.8 1.0
CA C:GLY28 3.9 37.8 1.0
N12 A:95D401 4.1 90.8 1.0
S8 C:95D401 4.1 69.8 1.0
C7 A:95D401 4.2 93.2 1.0
C13 C:95D401 4.2 70.4 1.0
CB C:THR31 4.3 27.2 1.0
CG C:GLN32 4.4 28.4 1.0
CA A:MET18 4.4 44.0 1.0
C C:GLY28 4.4 38.6 1.0
BR22 C:95D401 4.5 62.8 0.5
CE A:MET18 4.6 93.1 1.0
CG A:ARG22 4.6 63.9 1.0
CD A:ARG22 4.6 63.5 1.0
O A:MET18 4.7 27.4 1.0
O19 C:95D401 4.7 92.1 1.0
CD C:GLN32 4.8 48.9 1.0
C7 C:95D401 4.8 66.2 1.0
C14 C:95D401 4.8 64.8 1.0
C A:MET18 4.9 41.5 1.0
N C:GLN32 5.0 24.6 1.0

Bromine binding site 2 out of 8 in 5q00

Go back to Bromine Binding Sites List in 5q00
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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide


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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:0.2
occ:0.53
 BR22 B:95D401 0.0 0.2 0.5
C13 B:95D401 1.9 0.5 1.0
C14 B:95D401 2.9 0.9 1.0
S8 B:95D401 3.1 0.5 1.0
CG B:MET18 3.3 54.1 1.0
CB B:MET18 3.5 31.2 1.0
SD B:MET18 3.7 72.0 1.0
CG2 D:THR31 4.0 15.8 1.0
C13 D:95D401 4.0 82.5 1.0
CA B:MET18 4.0 30.7 1.0
N12 B:95D401 4.1 0.3 1.0
CG B:ARG22 4.1 27.9 1.0
O D:GLY28 4.1 44.2 1.0
BR22 D:95D401 4.2 78.8 0.4
CA D:GLY28 4.2 20.3 1.0
S8 D:95D401 4.2 83.6 1.0
CD B:ARG22 4.2 39.5 1.0
C7 B:95D401 4.2 0.5 1.0
O B:MET18 4.4 27.4 1.0
C14 D:95D401 4.5 76.4 1.0
CB D:THR31 4.5 19.0 1.0
C B:MET18 4.6 29.1 1.0
C D:GLY28 4.7 36.2 1.0
CE B:MET18 4.7 75.5 1.0
C7 D:95D401 4.9 78.6 1.0
N12 D:95D401 5.0 75.1 1.0

Bromine binding site 3 out of 8 in 5q00

Go back to Bromine Binding Sites List in 5q00
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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide


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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:62.8
occ:0.46
 BR22 C:95D401 0.0 62.8 0.5
C13 C:95D401 1.9 70.4 1.0
C14 C:95D401 2.9 64.8 1.0
S8 C:95D401 3.1 69.8 1.0
CG C:MET18 3.5 59.5 1.0
SD C:MET18 3.6 79.9 1.0
CB C:MET18 3.7 30.6 1.0
CA A:GLY28 3.8 39.4 1.0
O A:GLY28 3.9 45.5 1.0
CD C:ARG22 4.0 48.9 1.0
N12 C:95D401 4.1 57.9 1.0
C13 A:95D401 4.1 94.2 1.0
CG2 A:THR31 4.1 15.9 1.0
CG C:ARG22 4.2 38.6 1.0
S8 A:95D401 4.2 0.3 1.0
C7 C:95D401 4.2 66.2 1.0
C A:GLY28 4.3 40.1 1.0
CA C:MET18 4.5 28.4 1.0
CG A:GLN32 4.5 40.5 1.0
C14 A:95D401 4.5 93.6 1.0
BR22 A:95D401 4.5 80.4 0.5
CB A:THR31 4.5 21.7 1.0
CE C:MET18 4.6 75.2 1.0
C7 A:95D401 4.7 93.2 1.0
O19 A:95D401 4.7 99.4 1.0
O C:MET18 4.7 37.7 1.0
N12 A:95D401 4.8 90.8 1.0
C C:MET18 4.9 30.8 1.0
CD A:GLN32 5.0 55.0 1.0

Bromine binding site 4 out of 8 in 5q00

Go back to Bromine Binding Sites List in 5q00
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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide


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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:78.8
occ:0.42
 BR22 D:95D401 0.0 78.8 0.4
C13 D:95D401 1.9 82.5 1.0
C14 D:95D401 2.9 76.4 1.0
S8 D:95D401 3.1 83.6 1.0
CG D:MET18 3.5 49.8 1.0
CB D:MET18 3.8 30.0 1.0
S8 B:95D401 3.8 0.5 1.0
SD D:MET18 3.8 70.3 1.0
C13 B:95D401 3.9 0.5 1.0
CA B:GLY28 3.9 36.1 1.0
O B:GLY28 4.0 59.5 1.0
CG2 B:THR31 4.0 18.9 1.0
N12 D:95D401 4.1 75.1 1.0
CD D:ARG22 4.1 51.8 1.0
BR22 B:95D401 4.2 0.2 0.5
CG D:ARG22 4.2 45.6 1.0
C7 D:95D401 4.2 78.6 1.0
CB B:THR31 4.4 20.4 1.0
CA D:MET18 4.4 27.6 1.0
C B:GLY28 4.4 49.0 1.0
C14 B:95D401 4.4 0.9 1.0
C7 B:95D401 4.5 0.5 1.0
O D:MET18 4.7 35.6 1.0
CE D:MET18 4.7 75.7 1.0
N12 B:95D401 4.8 0.3 1.0
C D:MET18 5.0 30.2 1.0

Bromine binding site 5 out of 8 in 5q00

Go back to Bromine Binding Sites List in 5q00
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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide


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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br401

b:60.3
occ:0.49
 BR22 E:95D401 0.0 60.3 0.5
C13 E:95D401 1.9 60.7 1.0
C14 E:95D401 2.9 57.9 1.0
S8 E:95D401 3.1 58.6 1.0
O G:GLY28 3.7 41.9 1.0
CG2 G:THR31 3.7 15.9 1.0
CA G:GLY28 3.8 37.5 1.0
S8 G:95D401 3.8 53.6 1.0
CG E:MET18 3.8 53.9 1.0
CB E:MET18 4.0 39.8 1.0
C13 G:95D401 4.0 52.0 1.0
SD E:MET18 4.0 60.7 1.0
N12 E:95D401 4.1 59.8 1.0
CB G:THR31 4.2 28.7 1.0
C G:GLY28 4.2 40.6 1.0
C7 E:95D401 4.2 59.0 1.0
CG E:ARG22 4.2 45.3 1.0
CD E:ARG22 4.3 55.2 1.0
BR22 G:95D401 4.4 56.8 0.6
CG G:GLN32 4.4 51.2 1.0
O19 G:95D401 4.5 63.6 1.0
C7 G:95D401 4.5 47.3 1.0
C14 G:95D401 4.7 38.8 1.0
CA E:MET18 4.7 28.5 1.0
O E:MET18 4.7 19.1 1.0
N12 G:95D401 4.9 35.0 1.0
CD G:GLN32 4.9 64.1 1.0
CE E:MET18 5.0 64.7 1.0
OG1 G:THR31 5.0 32.3 1.0
N G:GLN32 5.0 24.7 1.0

Bromine binding site 6 out of 8 in 5q00

Go back to Bromine Binding Sites List in 5q00
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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide


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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br401

b:0.6
occ:0.50
 BR22 F:95D401 0.0 0.6 0.5
C13 F:95D401 1.9 0.2 1.0
C14 F:95D401 2.9 0.6 1.0
S8 F:95D401 3.1 0.0 1.0
CG F:MET18 3.4 67.8 1.0
CB F:MET18 3.5 51.4 1.0
SD F:MET18 3.7 79.4 1.0
C13 H:95D401 4.0 91.2 1.0
O H:GLY28 4.1 39.7 1.0
N12 F:95D401 4.1 0.3 1.0
CA F:MET18 4.1 42.4 1.0
CA H:GLY28 4.2 36.1 1.0
C7 F:95D401 4.2 0.8 1.0
CG2 H:THR31 4.2 10.4 1.0
BR22 H:95D401 4.3 85.4 0.4
C14 H:95D401 4.4 87.1 1.0
CG F:ARG22 4.4 38.5 1.0
S8 H:95D401 4.4 95.2 1.0
O F:MET18 4.4 38.1 1.0
CD F:ARG22 4.5 48.6 1.0
C H:GLY28 4.6 33.2 1.0
C F:MET18 4.6 35.0 1.0
CE F:MET18 4.7 78.9 1.0
CB H:THR31 4.8 27.3 1.0
CG H:GLN32 4.8 39.9 1.0
N12 H:95D401 4.8 84.3 1.0
C7 H:95D401 4.9 88.0 1.0
CG2 F:THR31 5.0 21.0 1.0

Bromine binding site 7 out of 8 in 5q00

Go back to Bromine Binding Sites List in 5q00
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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide


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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br401

b:56.8
occ:0.57
 BR22 G:95D401 0.0 56.8 0.6
C13 G:95D401 1.9 52.0 1.0
C14 G:95D401 2.9 38.8 1.0
S8 G:95D401 3.1 53.6 1.0
CG G:MET18 3.4 45.5 1.0
SD G:MET18 3.6 58.0 1.0
CB G:MET18 3.6 39.8 1.0
CG2 E:THR31 3.6 24.7 1.0
S8 E:95D401 3.9 58.6 1.0
O E:GLY28 4.0 43.1 1.0
C13 E:95D401 4.1 60.7 1.0
N12 G:95D401 4.1 35.0 1.0
CA E:GLY28 4.2 41.6 1.0
CB E:THR31 4.2 28.1 1.0
C7 G:95D401 4.2 47.3 1.0
CA G:MET18 4.3 41.5 1.0
BR22 E:95D401 4.4 60.3 0.5
CG E:GLN32 4.5 36.4 1.0
CG G:ARG22 4.5 47.2 1.0
C7 E:95D401 4.6 59.0 1.0
CE G:MET18 4.6 61.4 1.0
C E:GLY28 4.6 42.3 1.0
C14 E:95D401 4.6 57.9 1.0
CD G:ARG22 4.7 57.6 1.0
O G:MET18 4.7 41.1 1.0
O19 E:95D401 4.7 63.6 1.0
C G:MET18 4.8 37.8 1.0
CD E:GLN32 4.9 55.1 1.0
N12 E:95D401 4.9 59.8 1.0

Bromine binding site 8 out of 8 in 5q00

Go back to Bromine Binding Sites List in 5q00
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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide


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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl)Carbamoylsulfamoyl]-1-Methylindol-7- Yl]Oxyacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br401

b:85.4
occ:0.40
 BR22 H:95D401 0.0 85.4 0.4
C13 H:95D401 1.9 91.2 1.0
C14 H:95D401 2.9 87.1 1.0
S8 H:95D401 3.1 95.2 1.0
CG H:MET18 3.7 67.1 1.0
CB H:MET18 3.8 45.2 1.0
SD H:MET18 3.8 81.7 1.0
CA F:GLY28 3.8 48.6 1.0
O F:GLY28 3.8 34.8 1.0
S8 F:95D401 3.8 0.0 1.0
CG2 F:THR31 3.9 21.0 1.0
C13 F:95D401 4.0 0.2 1.0
CG H:ARG22 4.1 67.0 1.0
N12 H:95D401 4.1 84.3 1.0
CD H:ARG22 4.1 69.5 1.0
CB F:THR31 4.2 26.2 1.0
C7 H:95D401 4.2 88.0 1.0
C F:GLY28 4.3 44.7 1.0
BR22 F:95D401 4.3 0.6 0.5
CA H:MET18 4.5 35.9 1.0
C7 F:95D401 4.7 0.8 1.0
C14 F:95D401 4.7 0.6 1.0
O H:MET18 4.7 49.7 1.0
CG F:GLN32 4.7 52.0 1.0
CE H:MET18 4.8 80.1 1.0
OG1 F:THR31 5.0 24.7 1.0
C H:MET18 5.0 40.5 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 2-[3-[(5-Bromo-1,3-Thiazol-2-Yl) Carbamoylsulfamoyl]-1-Methylindol-7-Yl]Oxyacetamide To Be Published.
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