Atomistry » Fluorine » PDB 2bcj-2dux » 2cne
Atomistry »
  Fluorine »
    PDB 2bcj-2dux »
      2cne »

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: Sun Dec 13 11:35:30 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy