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Chlorine in PDB 5q04: 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea, PDB code: 5q04 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) 29.24 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.281, 286.676, 83.272, 90.00, 97.68, 90.00
R / Rfree (%) 18.6 / 25.1

Other elements in 5q04:

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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea also contains other interesting chemical elements:

Bromine (Br) 16 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea (pdb code 5q04). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea, PDB code: 5q04:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5q04

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Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:86.5
occ:1.00
 CL18 A:95P401 0.0 86.5 1.0
C7 A:95P401 1.7 67.9 1.0
C10 A:95P401 2.8 61.6 1.0
S3 A:95P401 2.9 67.3 1.0
BR1 A:95P401 3.5 71.3 0.4
C4 A:95P401 4.0 51.5 1.0
C2 A:95P401 4.1 60.0 1.0
O A:GLU20 4.2 58.3 1.0
CB A:ALA24 4.3 50.3 1.0
CB A:GLU20 4.5 48.7 1.0
C A:GLU20 4.5 48.1 1.0
N A:GLY21 4.8 41.8 1.0
CA A:GLY21 4.8 52.8 1.0
SD A:MET177 4.8 73.2 1.0
CE A:MET177 4.9 77.1 1.0

Chlorine binding site 2 out of 8 in 5q04

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Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:0.1
occ:1.00
 CL18 B:95P401 0.0 0.1 1.0
C7 B:95P401 1.7 98.5 1.0
C10 B:95P401 2.8 83.6 1.0
S3 B:95P401 3.0 85.5 1.0
BR1 B:95P401 3.6 74.2 0.4
O B:GLU20 3.7 54.8 1.0
CB B:ALA24 3.7 44.2 1.0
C B:GLU20 3.8 50.6 1.0
CB B:GLU20 3.9 46.3 1.0
C4 B:95P401 4.0 78.4 1.0
N B:GLY21 4.1 40.0 1.0
C2 B:95P401 4.1 75.2 1.0
CA B:GLY21 4.2 34.9 1.0
CA B:GLU20 4.5 45.1 1.0
OE1 B:GLU20 4.8 86.9 1.0

Chlorine binding site 3 out of 8 in 5q04

Go back to Chlorine Binding Sites List in 5q04
Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:0.8
occ:1.00
 CL18 C:95P401 0.0 0.8 1.0
C7 C:95P401 1.7 79.6 1.0
C10 C:95P401 2.8 71.9 1.0
S3 C:95P401 3.0 72.6 1.0
BR1 C:95P401 3.5 75.6 0.5
CB C:ALA24 3.9 39.3 1.0
C4 C:95P401 4.0 67.5 1.0
C2 C:95P401 4.1 67.2 1.0
O C:GLU20 4.1 67.5 1.0
CB C:GLU20 4.3 54.9 1.0
C C:GLU20 4.4 62.1 1.0
N C:GLY21 4.7 60.0 1.0
CA C:GLY21 4.8 59.8 1.0
CA C:GLU20 5.0 57.7 1.0

Chlorine binding site 4 out of 8 in 5q04

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Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:0.4
occ:1.00
 CL18 D:95P401 0.0 0.4 1.0
C7 D:95P401 1.7 0.3 1.0
C10 D:95P401 2.8 88.7 1.0
S3 D:95P401 3.0 92.6 1.0
BR1 D:95P401 3.4 86.9 0.4
CB D:GLU20 3.9 51.7 1.0
O D:GLU20 4.0 63.4 1.0
C4 D:95P401 4.0 75.9 1.0
O D:HOH556 4.1 58.4 1.0
C2 D:95P401 4.2 78.5 1.0
C D:GLU20 4.2 56.6 1.0
CB D:ALA24 4.5 44.7 1.0
N D:GLY21 4.6 55.3 1.0
CA D:GLU20 4.6 42.3 1.0
SD D:MET177 4.7 69.4 1.0
CA D:GLY21 4.8 53.5 1.0
OE1 D:GLU20 4.8 94.3 1.0
CE D:MET177 4.9 66.8 1.0
CG D:GLU20 4.9 70.6 1.0

Chlorine binding site 5 out of 8 in 5q04

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Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl401

b:0.6
occ:1.00
 CL18 E:95P401 0.0 0.6 1.0
C7 E:95P401 1.7 80.3 1.0
C10 E:95P401 2.8 68.7 1.0
S3 E:95P401 2.9 70.8 1.0
BR1 E:95P401 3.5 73.3 0.4
O E:GLU20 3.7 64.7 1.0
C4 E:95P401 4.0 60.0 1.0
C E:GLU20 4.1 59.0 1.0
C2 E:95P401 4.1 65.2 1.0
CB E:GLU20 4.2 50.4 1.0
CB E:ALA24 4.2 50.7 1.0
N E:GLY21 4.4 60.5 1.0
CA E:GLY21 4.5 57.5 1.0
CA E:GLU20 4.8 47.1 1.0
SD E:MET177 4.9 69.2 1.0
CE E:MET177 5.0 57.7 1.0

Chlorine binding site 6 out of 8 in 5q04

Go back to Chlorine Binding Sites List in 5q04
Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl401

b:0.4
occ:1.00
 CL18 F:95P401 0.0 0.4 1.0
C7 F:95P401 1.7 0.1 1.0
C10 F:95P401 2.8 0.4 1.0
S3 F:95P401 3.0 95.3 1.0
BR1 F:95P401 3.6 97.1 0.4
C4 F:95P401 4.0 92.2 1.0
C2 F:95P401 4.2 85.3 1.0
SD F:MET177 4.7 77.8 1.0
CB F:ALA24 4.7 33.7 1.0
CB F:GLU20 4.8 42.8 1.0
CD2 F:LEU30 4.8 52.3 1.0
O F:GLU20 5.0 56.2 1.0

Chlorine binding site 7 out of 8 in 5q04

Go back to Chlorine Binding Sites List in 5q04
Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl401

b:0.0
occ:1.00
 CL18 G:95P401 0.0 0.0 1.0
C7 G:95P401 1.7 83.5 1.0
C10 G:95P401 2.8 70.4 1.0
S3 G:95P401 3.0 67.6 1.0
BR1 G:95P401 3.6 70.8 0.4
C4 G:95P401 4.0 62.2 1.0
C2 G:95P401 4.1 58.0 1.0
CB G:ALA24 4.2 30.7 1.0
O G:GLU20 4.3 39.5 1.0
CB G:GLU20 4.4 58.1 1.0
C G:GLU20 4.5 48.0 1.0
OE1 G:GLU20 4.9 75.4 1.0
N G:GLY21 4.9 47.7 1.0
CD2 G:LEU30 5.0 40.5 1.0

Chlorine binding site 8 out of 8 in 5q04

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Chlorine 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1,3-Thiazol-2- Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl401

b:0.6
occ:1.00
 CL18 H:95P401 0.0 0.6 1.0
C7 H:95P401 1.7 0.0 1.0
C10 H:95P401 2.8 87.3 1.0
S3 H:95P401 3.0 93.2 1.0
BR1 H:95P401 3.3 88.8 0.5
CB H:GLU20 3.7 74.7 1.0
O H:HOH536 3.9 52.9 1.0
O H:GLU20 3.9 52.5 1.0
C H:GLU20 3.9 51.9 1.0
C4 H:95P401 4.0 80.7 1.0
C2 H:95P401 4.2 79.0 1.0
N H:GLY21 4.2 43.1 1.0
CA H:GLY21 4.4 49.5 1.0
CB H:ALA24 4.4 41.2 1.0
CA H:GLU20 4.5 55.9 1.0
SD H:MET177 4.7 77.2 1.0
CG H:GLU20 4.8 78.4 1.0
OE1 H:GLU20 4.9 78.3 1.0
CE H:MET177 4.9 71.5 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 1-(4-Bromo-5-Chlorothiophen-2-Yl)Sulfonyl-3-(5-Bromo-1, 3-Thiazol-2-Yl)Urea To Be Published.
Page generated: Fri Jul 26 15:12:45 2024

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