Fluorine in PDB 2cmc: Structural Basis For Inhibition of Protein Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics

All present enzymatic activity of Structural Basis For Inhibition of Protein Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics:
3.1.3.48;

The structure of Structural Basis For Inhibition of Protein Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics, PDB code: 2cmc was solved by P.J.Ala, L.Gonneville, M.C.Hillman, M.Becker-Pasha, M.Wei, B.G.Reid, R.Klabe, E.W.Yue, B.Wayland, B.Douty, A.P.Combs, P.Polam, Z.Wasserman, M.Bower, 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 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.200, 70.900, 83.310, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Structural Basis For Inhibition of Protein Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics (pdb code 2cmc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structural Basis For Inhibition of Protein Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics, PDB code: 2cmc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structural Basis For Inhibition of Protein Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For Inhibition of Protein Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics within 5.0Å range: probe atom residue distance (Å) B Occ A:F1281 b:19.1 occ:1.00 F66 A:DFM1281 0.0 19.1 1.0 C1 A:DFM1281 1.5 15.3 1.0 F67 A:DFM1281 2.3 15.9 1.0 C11 A:DFM1281 2.5 14.1 1.0 P68 A:DFM1281 2.7 17.7 1.0 C12 A:DFM1281 2.8 12.2 1.0 O A:HOH2130 3.1 11.3 1.0 O9 A:DFM1281 3.3 16.9 1.0 O6 A:DFM1281 3.3 16.9 1.0 CB A:ASP181 3.5 20.8 1.0 CE2 A:PHE182 3.6 16.6 1.0 N A:PHE182 3.6 20.9 1.0 CD2 A:PHE182 3.6 16.2 1.0 NH2 A:ARG221 3.6 15.7 1.0 C16 A:DFM1281 3.8 15.1 1.0 CA A:ASP181 3.9 22.3 1.0 CZ A:PHE182 3.9 12.9 1.0 CG A:PHE182 4.0 15.2 1.0 C A:ASP181 4.1 21.5 1.0 O7 A:DFM1281 4.2 17.6 1.0 C13 A:DFM1281 4.2 15.1 1.0 CE1 A:PHE182 4.2 15.3 1.0 CZ A:ARG221 4.2 18.9 1.0 CD1 A:PHE182 4.3 16.3 1.0 NE A:ARG221 4.3 20.0 1.0 CA A:PHE182 4.5 20.2 1.0 CG A:ASP181 4.7 24.7 1.0 CB A:PHE182 4.7 18.1 1.0 OD1 A:ASP181 4.8 26.8 1.0 O A:HOH2087 4.9 29.4 1.0 C15 A:DFM1281 5.0 15.5 1.0

Fluorine binding site 2 out of 2 in the Structural Basis For Inhibition of Protein Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For Inhibition of Protein Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics within 5.0Å range: probe atom residue distance (Å) B Occ A:F1281 b:15.9 occ:1.00 F67 A:DFM1281 0.0 15.9 1.0 C1 A:DFM1281 1.5 15.3 1.0 F66 A:DFM1281 2.3 19.1 1.0 C11 A:DFM1281 2.4 14.1 1.0 O A:HOH2130 2.7 11.3 1.0 P68 A:DFM1281 2.7 17.7 1.0 C16 A:DFM1281 2.8 15.1 1.0 O9 A:DFM1281 3.2 16.9 1.0 CG A:GLN262 3.3 23.1 1.0 CE1 A:PHE182 3.3 15.3 1.0 O7 A:DFM1281 3.4 17.6 1.0 CZ A:PHE182 3.6 12.9 1.0 C12 A:DFM1281 3.6 12.2 1.0 CD1 A:PHE182 3.6 16.3 1.0 CB A:GLN262 3.7 22.0 1.0 CA A:GLY220 3.7 15.5 1.0 N A:GLY220 4.0 16.2 1.0 CE2 A:PHE182 4.1 16.6 1.0 CG A:PHE182 4.1 15.2 1.0 O6 A:DFM1281 4.2 16.9 1.0 C15 A:DFM1281 4.2 15.5 1.0 CD2 A:PHE182 4.3 16.2 1.0 CD A:GLN262 4.4 24.8 1.0 N A:PHE182 4.4 20.9 1.0 OE1 A:GLN262 4.5 26.1 1.0 CA A:PHE182 4.7 20.2 1.0 CG1 A:ILE219 4.7 17.1 1.0 C13 A:DFM1281 4.8 15.1 1.0 C A:GLY220 4.8 14.3 1.0 N A:ARG221 4.8 15.1 1.0 C14 A:DFM1281 5.0 14.6 1.0

P.J.Ala, L.Gonneville, M.C.Hillman, M.Becker-Pasha, M.Wei, B.G.Reid, R.Klabe, E.W.Yue, B.Wayland, B.Douty, P.Polam, Z.Wasserman, M.Bower, A.P.Combs, T.C.Burn, G.F.Hollis, R.Wynn. Structural Basis For Inhibition of Protein-Tyrosine Phosphatase 1B By Isothiazolidinone Heterocyclic Phosphonate Mimetics. J.Biol.Chem. V. 281 32784 2006.
ISSN: ISSN 0021-9258
PubMed: 16916797
DOI: 10.1074/JBC.M606873200