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Fluorine in PDB 2cne: 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: 2cne 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) 10.00 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.110, 70.980, 83.780, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

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 2cne). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 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: 2cne:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 2cne

Go back to Fluorine Binding Sites List in 2cne
Fluorine binding site 1 out of 4 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:F1281

b:43.4
occ:1.00
F13 A:DFJ1281 0.0 43.4 1.0
C11 A:DFJ1281 1.5 42.6 1.0
F14 A:DFJ1281 2.3 44.5 1.0
C2 A:DFJ1281 2.5 38.4 1.0
P12 A:DFJ1281 2.5 45.3 1.0
O15 A:DFJ1281 2.8 46.8 1.0
C3 A:DFJ1281 3.0 35.7 1.0
O17 A:DFJ1281 3.1 47.3 1.0
C1 A:DFJ1281 3.7 35.5 1.0
O16 A:DFJ1281 4.0 47.0 1.0
CD A:ARG47 4.2 25.3 1.0
C4 A:DFJ1281 4.4 32.6 1.0
NE A:ARG47 4.9 26.4 1.0
NH1 A:ARG47 4.9 25.0 1.0
C6 A:DFJ1281 4.9 32.9 1.0

Fluorine binding site 2 out of 4 in 2cne

Go back to Fluorine Binding Sites List in 2cne
Fluorine binding site 2 out of 4 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:F1281

b:44.5
occ:1.00
F14 A:DFJ1281 0.0 44.5 1.0
C11 A:DFJ1281 1.5 42.6 1.0
F13 A:DFJ1281 2.3 43.4 1.0
P12 A:DFJ1281 2.5 45.3 1.0
C2 A:DFJ1281 2.5 38.4 1.0
O15 A:DFJ1281 2.6 46.8 1.0
C1 A:DFJ1281 2.9 35.5 1.0
O16 A:DFJ1281 3.0 47.0 1.0
C3 A:DFJ1281 3.8 35.7 1.0
O17 A:DFJ1281 4.0 47.3 1.0
C6 A:DFJ1281 4.3 32.9 1.0
NH1 A:ARG47 4.7 25.0 1.0

Fluorine binding site 3 out of 4 in 2cne

Go back to Fluorine Binding Sites List in 2cne
Fluorine binding site 3 out of 4 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:F1281

b:17.4
occ:1.00
F66 A:DFJ1281 0.0 17.4 1.0
C65 A:DFJ1281 1.4 12.7 1.0
C58 A:DFJ1281 2.4 13.2 1.0
F67 A:DFJ1281 2.4 15.2 1.0
P68 A:DFJ1281 2.7 14.0 1.0
C59 A:DFJ1281 2.8 12.0 1.0
O71 A:DFJ1281 3.1 15.2 1.0
O69 A:DFJ1281 3.1 15.2 1.0
O A:HOH2228 3.2 16.1 1.0
CE2 A:PHE182 3.5 18.3 1.0
C57 A:DFJ1281 3.6 13.3 1.0
NH2 A:ARG221 3.6 13.3 1.0
CD2 A:PHE182 3.7 18.6 1.0
CB A:ASP181 3.7 17.7 1.0
CZ A:PHE182 3.7 17.8 1.0
N A:PHE182 3.8 13.7 1.0
CA A:ASP181 4.0 16.2 1.0
O70 A:DFJ1281 4.0 15.8 1.0
CG A:PHE182 4.1 16.5 1.0
CE1 A:PHE182 4.2 18.1 1.0
C60 A:DFJ1281 4.2 13.1 1.0
NE A:ARG221 4.2 11.6 1.0
CZ A:ARG221 4.3 13.3 1.0
C A:ASP181 4.3 14.9 1.0
CD1 A:PHE182 4.3 18.2 1.0
CA A:PHE182 4.7 13.8 1.0
C56 A:DFJ1281 4.8 13.8 1.0
O A:HOH2136 4.9 34.8 1.0
CG A:ASP181 4.9 22.9 1.0
C37 A:DFJ1281 4.9 11.6 1.0
CB A:PHE182 5.0 14.4 1.0

Fluorine binding site 4 out of 4 in 2cne

Go back to Fluorine Binding Sites List in 2cne
Fluorine binding site 4 out of 4 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:F1281

b:15.2
occ:1.00
F67 A:DFJ1281 0.0 15.2 1.0
C65 A:DFJ1281 1.4 12.7 1.0
F66 A:DFJ1281 2.4 17.4 1.0
C58 A:DFJ1281 2.4 13.2 1.0
P68 A:DFJ1281 2.6 14.0 1.0
O A:HOH2228 2.7 16.1 1.0
C57 A:DFJ1281 2.7 13.3 1.0
O69 A:DFJ1281 2.9 15.2 1.0
O70 A:DFJ1281 3.1 15.8 1.0
CG A:GLN262 3.4 13.1 1.0
CE1 A:PHE182 3.5 18.1 1.0
CA A:GLY220 3.6 13.7 1.0
C59 A:DFJ1281 3.7 12.0 1.0
CZ A:PHE182 3.7 17.8 1.0
CB A:GLN262 3.7 12.7 1.0
N A:GLY220 3.8 14.2 1.0
CD1 A:PHE182 3.8 18.2 1.0
O71 A:DFJ1281 4.0 15.2 1.0
C56 A:DFJ1281 4.1 13.8 1.0
CE2 A:PHE182 4.3 18.3 1.0
CG A:PHE182 4.4 16.5 1.0
CD A:GLN262 4.5 15.5 1.0
CD2 A:PHE182 4.6 18.6 1.0
CG1 A:ILE219 4.6 12.6 1.0
N A:PHE182 4.6 13.7 1.0
OE1 A:GLN262 4.7 14.7 1.0
N A:ARG221 4.7 12.6 1.0
C A:GLY220 4.7 12.7 1.0
C60 A:DFJ1281 4.9 13.1 1.0
CA A:PHE182 4.9 13.8 1.0
C37 A:DFJ1281 4.9 11.6 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 14:00:09 2024

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