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Bromine in PDB 5q01: 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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea, PDB code: 5q01 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) 30.41 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.435, 294.192, 83.569, 90.00, 97.56, 90.00
R / Rfree (%) 18.7 / 26.7

Other elements in 5q01:

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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea (pdb code 5q01). 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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea, PDB code: 5q01:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5q01

Go back to Bromine Binding Sites List in 5q01
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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:65.5
occ:0.91
 BR25 A:95G401 0.0 65.5 0.9
C22 A:95G401 1.9 69.7 1.0
C21 A:95G401 2.9 55.1 1.0
S23 A:95G401 3.1 67.7 1.0
CA C:GLY28 3.8 45.3 1.0
CG A:MET18 3.8 34.3 1.0
O C:GLY28 3.9 62.2 1.0
SD A:MET18 3.9 47.4 1.0
CB A:MET18 4.0 36.7 1.0
CD A:ARG22 4.0 50.6 1.0
CG A:ARG22 4.0 48.6 1.0
CG2 C:THR31 4.1 23.3 1.0
N20 A:95G401 4.1 41.3 1.0
C24 A:95G401 4.2 52.2 1.0
C C:GLY28 4.3 46.2 1.0
S23 C:95G401 4.4 61.0 1.0
C22 C:95G401 4.4 57.1 1.0
CB C:THR31 4.4 28.3 1.0
O A:MET18 4.4 30.7 1.0
O28 C:95G401 4.6 62.5 1.0
O C:THR27 4.6 64.8 1.0
CA A:MET18 4.6 40.1 1.0
C24 C:95G401 4.7 55.2 1.0
CG C:GLN32 4.7 27.9 1.0
C21 C:95G401 4.7 48.7 1.0
N20 C:95G401 4.9 45.3 1.0
N C:GLY28 4.9 52.3 1.0
C A:MET18 5.0 36.0 1.0
CD C:GLN32 5.0 42.8 1.0
BR25 C:95G401 5.0 59.2 0.8

Bromine binding site 2 out of 8 in 5q01

Go back to Bromine Binding Sites List in 5q01
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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:68.5
occ:0.64
 BR25 B:95G401 0.0 68.5 0.6
C22 B:95G401 1.9 68.6 1.0
C21 B:95G401 2.9 57.2 1.0
S23 B:95G401 3.1 69.5 1.0
SD B:MET18 3.7 57.8 1.0
CA D:GLY28 3.8 57.0 1.0
O D:GLY28 3.8 70.3 1.0
CG B:MET18 3.8 40.5 1.0
CB B:MET18 4.0 30.9 1.0
N20 B:95G401 4.1 42.3 1.0
CG2 D:THR31 4.2 27.6 1.0
C22 D:95G401 4.2 63.4 1.0
S23 D:95G401 4.2 62.4 1.0
C24 B:95G401 4.2 55.3 1.0
C D:GLY28 4.3 56.0 1.0
CG B:ARG22 4.3 37.1 1.0
CD B:ARG22 4.3 35.0 1.0
CB D:THR31 4.4 34.4 1.0
BR25 D:95G401 4.5 56.4 0.7
O28 D:95G401 4.6 49.1 1.0
CG D:GLN32 4.6 40.4 1.0
C21 D:95G401 4.7 61.5 1.0
C24 D:95G401 4.8 61.4 1.0
CA B:MET18 4.8 38.6 1.0
CE B:MET18 4.8 66.0 1.0
O B:MET18 4.9 44.1 1.0

Bromine binding site 3 out of 8 in 5q01

Go back to Bromine Binding Sites List in 5q01
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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:59.2
occ:0.76
 BR25 C:95G401 0.0 59.2 0.8
C22 C:95G401 1.9 57.1 1.0
C21 C:95G401 2.9 48.7 1.0
S23 C:95G401 3.1 61.0 1.0
CG C:MET18 3.7 37.8 1.0
SD C:MET18 3.9 50.0 1.0
CB C:MET18 3.9 19.5 1.0
CA A:GLY28 4.0 60.9 1.0
O A:GLY28 4.0 60.3 1.0
N20 C:95G401 4.1 45.3 1.0
C24 C:95G401 4.2 55.2 1.0
S23 A:95G401 4.4 67.7 1.0
CG A:GLN32 4.4 34.1 1.0
CG C:ARG22 4.5 68.3 1.0
C22 A:95G401 4.5 69.7 1.0
O28 A:95G401 4.5 50.6 1.0
C A:GLY28 4.5 59.1 1.0
CG2 A:THR31 4.5 29.2 1.0
CD C:ARG22 4.5 71.2 1.0
CA C:MET18 4.6 34.8 1.0
O C:MET18 4.6 46.3 1.0
CB A:THR31 4.7 33.7 1.0
C24 A:95G401 4.8 52.2 1.0
C21 A:95G401 4.8 55.1 1.0
CE C:MET18 4.9 40.3 1.0
BR25 A:95G401 5.0 65.5 0.9
C C:MET18 5.0 43.9 1.0
CD A:GLN32 5.0 42.5 1.0
N20 A:95G401 5.0 41.3 1.0

Bromine binding site 4 out of 8 in 5q01

Go back to Bromine Binding Sites List in 5q01
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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:56.4
occ:0.67
 BR25 D:95G401 0.0 56.4 0.7
C22 D:95G401 1.9 63.4 1.0
C21 D:95G401 2.9 61.5 1.0
S23 D:95G401 3.1 62.4 1.0
SD D:MET18 3.7 58.9 1.0
CA B:GLY28 3.7 65.0 1.0
CG D:MET18 3.7 39.9 1.0
O B:GLY28 3.8 78.1 1.0
CG2 B:THR31 4.0 24.9 1.0
S23 B:95G401 4.0 69.5 1.0
CB D:MET18 4.1 19.4 1.0
N20 D:95G401 4.1 59.4 1.0
C22 B:95G401 4.1 68.6 1.0
C B:GLY28 4.2 73.9 1.0
C24 D:95G401 4.2 61.4 1.0
CB B:THR31 4.3 29.9 1.0
CG B:GLN32 4.5 38.5 1.0
O28 B:95G401 4.5 59.1 1.0
BR25 B:95G401 4.5 68.5 0.6
C24 B:95G401 4.6 55.3 1.0
C21 B:95G401 4.7 57.2 1.0
CE D:MET18 4.7 53.0 1.0
CD D:ARG22 4.8 57.3 1.0
CA D:MET18 4.8 33.0 1.0
CG D:ARG22 4.9 58.0 1.0
N20 B:95G401 4.9 42.3 1.0
CD B:GLN32 5.0 45.4 1.0
N B:GLY28 5.0 68.8 1.0
NE2 B:GLN32 5.0 45.2 1.0

Bromine binding site 5 out of 8 in 5q01

Go back to Bromine Binding Sites List in 5q01
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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br401

b:61.2
occ:0.98
 BR25 E:95G401 0.0 61.2 1.0
C22 E:95G401 1.9 60.6 1.0
C21 E:95G401 2.9 50.9 1.0
S23 E:95G401 3.1 58.2 1.0
S23 G:95G401 3.8 48.1 1.0
CG E:MET18 3.8 45.5 1.0
CA G:GLY28 3.9 56.5 1.0
SD E:MET18 4.0 55.5 1.0
CB E:MET18 4.1 47.8 1.0
CG2 G:THR31 4.1 40.5 1.0
N20 E:95G401 4.1 47.6 1.0
O G:GLY28 4.2 55.9 1.0
CG E:ARG22 4.2 45.5 1.0
C24 E:95G401 4.2 52.2 1.0
CB G:THR31 4.4 37.7 1.0
CD E:ARG22 4.4 49.3 1.0
C22 G:95G401 4.4 43.4 1.0
O28 G:95G401 4.5 65.5 1.0
C G:GLY28 4.6 55.2 1.0
O E:MET18 4.6 49.1 1.0
CA E:MET18 4.6 54.6 1.0
C24 G:95G401 4.7 50.5 1.0
O G:THR27 4.8 53.3 1.0
BR25 G:95G401 4.8 53.8 0.7
CG G:GLN32 4.9 28.2 1.0
OG1 G:THR31 4.9 25.6 1.0
CE E:MET18 5.0 43.4 1.0

Bromine binding site 6 out of 8 in 5q01

Go back to Bromine Binding Sites List in 5q01
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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br401

b:76.8
occ:0.94
 BR25 F:95G401 0.0 76.8 0.9
C22 F:95G401 1.9 70.2 1.0
C21 F:95G401 2.9 56.7 1.0
S23 F:95G401 3.1 63.9 1.0
O H:GLY28 3.5 49.0 1.0
CA H:GLY28 3.6 56.8 1.0
CG F:MET18 3.9 51.6 1.0
C H:GLY28 4.0 50.5 1.0
S23 H:95G401 4.0 58.6 1.0
N20 F:95G401 4.1 37.5 1.0
CG2 H:THR31 4.2 61.0 1.0
CD F:ARG22 4.2 50.9 1.0
CG F:ARG22 4.2 42.4 1.0
SD F:MET18 4.2 57.5 1.0
CG H:GLN32 4.2 52.2 1.0
CB F:MET18 4.2 50.4 1.0
C24 F:95G401 4.2 58.8 1.0
CB H:THR31 4.4 56.9 1.0
C22 H:95G401 4.5 62.4 1.0
CD H:GLN32 4.6 57.7 1.0
O H:THR27 4.7 69.6 1.0
CA F:MET18 4.8 56.6 1.0
NE2 H:GLN32 4.8 59.4 1.0
O F:MET18 4.8 56.5 1.0
N H:GLY28 4.8 61.1 1.0
BR25 H:95G401 4.8 67.5 0.9
C24 H:95G401 4.9 60.8 1.0
N H:GLN32 5.0 60.5 1.0

Bromine binding site 7 out of 8 in 5q01

Go back to Bromine Binding Sites List in 5q01
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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br401

b:53.8
occ:0.69
 BR25 G:95G401 0.0 53.8 0.7
C22 G:95G401 1.9 43.4 1.0
C21 G:95G401 2.9 39.5 1.0
S23 G:95G401 3.1 48.1 1.0
CG G:MET18 3.8 61.2 1.0
CA E:GLY28 3.9 59.5 1.0
O E:GLY28 4.0 51.7 1.0
CB G:MET18 4.1 54.6 1.0
SD G:MET18 4.1 68.5 1.0
N20 G:95G401 4.1 41.5 1.0
CG2 E:THR31 4.1 43.6 1.0
S23 E:95G401 4.2 58.2 1.0
C22 E:95G401 4.2 60.6 1.0
C24 G:95G401 4.2 50.5 1.0
CB E:THR31 4.3 47.2 1.0
CG G:ARG22 4.4 39.8 1.0
CD G:ARG22 4.5 54.3 1.0
O28 E:95G401 4.5 56.4 1.0
C E:GLY28 4.5 55.7 1.0
C21 E:95G401 4.5 50.9 1.0
C24 E:95G401 4.5 52.2 1.0
CA G:MET18 4.7 51.7 1.0
N20 E:95G401 4.7 47.6 1.0
CG E:GLN32 4.8 31.5 1.0
O G:MET18 4.8 47.9 1.0
BR25 E:95G401 4.8 61.2 1.0
OG1 E:THR31 4.9 34.1 1.0
CE G:MET18 5.0 66.6 1.0

Bromine binding site 8 out of 8 in 5q01

Go back to Bromine Binding Sites List in 5q01
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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]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-[4-(4,5-Dichloro-2-Methylpyrazol-3- Yl)Oxyphenyl]Sulfonylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br401

b:67.5
occ:0.87
 BR25 H:95G401 0.0 67.5 0.9
C22 H:95G401 1.9 62.4 1.0
C21 H:95G401 2.9 61.6 1.0
S23 H:95G401 3.1 58.6 1.0
CA F:GLY28 3.7 83.2 1.0
O F:GLY28 3.8 79.5 1.0
CG H:MET18 3.8 40.7 1.0
SD H:MET18 3.8 47.8 1.0
CB H:MET18 4.0 41.5 1.0
CG2 F:THR31 4.0 44.7 1.0
N20 H:95G401 4.1 63.2 1.0
C F:GLY28 4.2 80.2 1.0
S23 F:95G401 4.2 63.9 1.0
C24 H:95G401 4.2 60.8 1.0
CB F:THR31 4.2 33.9 1.0
C22 F:95G401 4.4 70.2 1.0
CG F:GLN32 4.6 37.6 1.0
CD H:ARG22 4.6 51.5 1.0
O F:THR27 4.6 51.7 1.0
O28 F:95G401 4.7 65.3 1.0
CG H:ARG22 4.8 49.4 1.0
CA H:MET18 4.8 42.5 1.0
CE H:MET18 4.8 47.8 1.0
C24 F:95G401 4.8 58.8 1.0
BR25 F:95G401 4.8 76.8 0.9
O H:MET18 4.9 47.6 1.0
N F:GLY28 4.9 72.4 1.0
C21 F:95G401 5.0 56.7 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-(5-Bromo-1,3-Thiazol-2-Yl)-3-[4-(4, 5-Dichloro-2-Methylpyrazol-3-Yl)Oxyphenyl]Sulfonylurea To Be Published.
Page generated: Thu Jul 11 00:42:45 2024

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