Atomistry » Bromine » PDB 5o62-5q0c » 5q00
Atomistry »
  Bromine »
    PDB 5o62-5q0c »
      5q00 »

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

Go back to Bromine Binding Sites List in 5q00
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.
Page generated: Thu Jul 11 00:41:07 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy