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Fluorine in PDB 2cng: Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B

Enzymatic activity of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B

All present enzymatic activity of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B:
3.1.3.48;

Protein crystallography data

The structure of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B, PDB code: 2cng was solved by P.J.Ala, L.Gonneville, M.Hillman, M.Becker-Pasha, E.W.Yue, B.Douty, B.Wayland, P.Polam, M.L.Crawley, E.Mclaughlin, R.B.Sparks, B.Glass, A.Takvorian, A.P.Combs, T.C.Burn, G.F.Hollis, R.Wynn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 7.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.520, 76.180, 88.560, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 2cng:

The structure of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B (pdb code 2cng). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B, PDB code: 2cng:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2cng

Go back to Fluorine Binding Sites List in 2cng
Fluorine binding site 1 out of 6 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1299

b:32.6
occ:1.00
 F1 A:IZE1299 0.0 32.6 1.0
C28 A:IZE1299 1.4 29.9 1.0
F3 A:IZE1299 2.2 33.7 1.0
F2 A:IZE1299 2.3 34.6 1.0
C17 A:IZE1299 2.4 28.1 1.0
C6 A:IZE1299 2.9 25.4 1.0
O A:HOH2233 3.5 44.1 1.0
C19 A:IZE1299 3.7 25.0 1.0
C5 A:IZE1299 4.3 24.6 1.0
C23 A:IZE1299 4.9 22.5 1.0
CE1 A:PHE182 4.9 17.1 1.0

Fluorine binding site 2 out of 6 in 2cng

Go back to Fluorine Binding Sites List in 2cng
Fluorine binding site 2 out of 6 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1299

b:33.7
occ:1.00
 F3 A:IZE1299 0.0 33.7 1.0
C28 A:IZE1299 1.4 29.9 1.0
F1 A:IZE1299 2.2 32.6 1.0
F2 A:IZE1299 2.3 34.6 1.0
C17 A:IZE1299 2.4 28.1 1.0
C19 A:IZE1299 2.8 25.0 1.0
C6 A:IZE1299 3.8 25.4 1.0
CE1 A:PHE182 4.2 17.1 1.0
C23 A:IZE1299 4.2 22.5 1.0
CZ A:PHE182 4.3 18.1 1.0
CD1 A:PHE182 4.5 17.7 1.0
CE2 A:PHE182 4.7 17.0 1.0
O A:HOH2233 4.7 44.1 1.0
CG A:PHE182 4.9 16.8 1.0
C5 A:IZE1299 4.9 24.6 1.0
CD2 A:PHE182 4.9 19.0 1.0

Fluorine binding site 3 out of 6 in 2cng

Go back to Fluorine Binding Sites List in 2cng
Fluorine binding site 3 out of 6 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1299

b:34.6
occ:1.00
 F2 A:IZE1299 0.0 34.6 1.0
C28 A:IZE1299 1.4 29.9 1.0
F3 A:IZE1299 2.3 33.7 1.0
F1 A:IZE1299 2.3 32.6 1.0
C17 A:IZE1299 2.4 28.1 1.0
C6 A:IZE1299 3.2 25.4 1.0
C19 A:IZE1299 3.3 25.0 1.0
C5 A:IZE1299 4.5 24.6 1.0
C23 A:IZE1299 4.6 22.5 1.0

Fluorine binding site 4 out of 6 in 2cng

Go back to Fluorine Binding Sites List in 2cng
Fluorine binding site 4 out of 6 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1299

b:38.4
occ:1.00
 F4 A:IZE1299 0.0 38.4 1.0
C8 A:IZE1299 1.4 31.5 1.0
F5 A:IZE1299 2.2 35.1 1.0
F6 A:IZE1299 2.4 37.3 1.0
C7 A:IZE1299 2.4 29.6 1.0
O1 A:IZE1299 2.7 26.9 1.0
NH1 A:ARG47 3.0 43.4 1.0
O A:HOH2065 3.1 55.6 1.0
NH2 A:ARG47 3.2 42.2 1.0
CZ A:ARG47 3.3 41.1 1.0
N45 A:IZE1299 3.7 24.4 1.0
O A:HOH2059 4.0 48.1 1.0
O A:HOH2251 4.0 45.9 1.0
NE A:ARG47 4.2 37.0 1.0
O A:HOH2064 4.3 22.3 1.0
CG A:ARG47 4.7 30.1 1.0
C22 A:IZE1299 4.8 21.0 1.0
CD A:ARG47 4.9 35.0 1.0

Fluorine binding site 5 out of 6 in 2cng

Go back to Fluorine Binding Sites List in 2cng
Fluorine binding site 5 out of 6 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1299

b:37.3
occ:1.00
 F6 A:IZE1299 0.0 37.3 1.0
C8 A:IZE1299 1.4 31.5 1.0
F5 A:IZE1299 2.2 35.1 1.0
F4 A:IZE1299 2.4 38.4 1.0
C7 A:IZE1299 2.4 29.6 1.0
N45 A:IZE1299 2.9 24.4 1.0
O A:HOH2064 3.0 22.3 1.0
CG A:ARG47 3.3 30.1 1.0
N A:ARG47 3.3 21.7 1.0
O1 A:IZE1299 3.4 26.9 1.0
OD1 A:ASP48 3.4 21.5 1.0
O A:HOH2059 3.5 48.1 1.0
NH1 A:ARG47 3.6 43.4 1.0
CA A:TYR46 3.8 20.5 1.0
CB A:TYR46 3.8 19.0 1.0
CZ A:ARG47 3.9 41.1 1.0
C A:TYR46 3.9 22.5 1.0
CD1 A:TYR46 4.1 20.1 1.0
N A:ASP48 4.1 19.7 1.0
CG A:ASP48 4.1 23.1 1.0
NE A:ARG47 4.2 37.0 1.0
CA A:ARG47 4.3 22.6 1.0
CD A:ARG47 4.3 35.0 1.0
CB A:ARG47 4.3 25.5 1.0
C22 A:IZE1299 4.4 21.0 1.0
CG A:TYR46 4.4 21.3 1.0
NH2 A:ARG47 4.5 42.2 1.0
O A:HOH2251 4.6 45.9 1.0
OD2 A:ASP48 4.6 24.2 1.0
C A:ARG47 4.7 20.9 1.0
CB A:ASP48 4.9 20.9 1.0
O A:TYR46 5.0 22.1 1.0

Fluorine binding site 6 out of 6 in 2cng

Go back to Fluorine Binding Sites List in 2cng
Fluorine binding site 6 out of 6 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1299

b:35.1
occ:1.00
 F5 A:IZE1299 0.0 35.1 1.0
C8 A:IZE1299 1.4 31.5 1.0
F6 A:IZE1299 2.2 37.3 1.0
F4 A:IZE1299 2.2 38.4 1.0
C7 A:IZE1299 2.4 29.6 1.0
N45 A:IZE1299 2.9 24.4 1.0
CG A:ASP48 3.3 23.1 1.0
OD1 A:ASP48 3.3 21.5 1.0
O1 A:IZE1299 3.4 26.9 1.0
NH2 A:ARG47 3.4 42.2 1.0
OD2 A:ASP48 3.4 24.2 1.0
CZ A:ARG47 3.4 41.1 1.0
NE A:ARG47 3.7 37.0 1.0
NH1 A:ARG47 3.8 43.4 1.0
CG A:ARG47 3.9 30.1 1.0
CB A:ASP48 4.1 20.9 1.0
C22 A:IZE1299 4.3 21.0 1.0
N13 A:IZE1299 4.4 21.5 1.0
CD A:ARG47 4.4 35.0 1.0
N A:ASP48 4.4 19.7 1.0
O A:HOH2065 4.4 55.6 1.0
C25 A:IZE1299 4.6 21.6 1.0
O A:HOH2064 4.9 22.3 1.0
N A:ARG47 4.9 21.7 1.0
CA A:ASP48 4.9 20.6 1.0
O A:HOH2066 4.9 39.0 1.0

Reference:

P.J.Ala, L.Gonneville, M.Hillman, M.Becker-Pasha, E.W.Yue, B.Douty, B.Wayland, P.Polam, M.L.Crawley, E.Mclaughlin, R.B.Sparks, B.Glass, A.Takvorian, A.P.Combs, T.C.Burn, G.F.Hollis, R.Wynn. Structural Insights Into the Design of Nonpeptidic Isothiazolidinone-Containing Inhibitors of Protein- Tyrosine Phosphatase 1B. J.Biol.Chem. V. 281 38013 2006.
ISSN: ISSN 0021-9258
PubMed: 17028182
DOI: 10.1074/JBC.M607913200
Page generated: Wed Jul 31 14:00:11 2024

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