Fluorine in PDB 3cwe: PTP1B in Complex with A Phosphonic Acid Inhibitor

All present enzymatic activity of PTP1B in Complex with A Phosphonic Acid Inhibitor:
3.1.3.48;

The structure of PTP1B in Complex with A Phosphonic Acid Inhibitor, PDB code: 3cwe was solved by G.Scapin, Y.Han, B.P.Kennedy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.39 / 1.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.747, 88.747, 104.426, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 19.3

The structure of PTP1B in Complex with A Phosphonic Acid Inhibitor also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Bromine	(Br)	1 atom

The binding sites of Fluorine atom in the PTP1B in Complex with A Phosphonic Acid Inhibitor (pdb code 3cwe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the PTP1B in Complex with A Phosphonic Acid Inhibitor, PDB code: 3cwe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the PTP1B in Complex with A Phosphonic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PTP1B in Complex with A Phosphonic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F784 b:9.3 occ:1.00 F46 A:825784 0.0 9.3 1.0 C45 A:825784 1.3 7.6 1.0 F47 A:825784 2.1 8.5 1.0 C39 A:825784 2.3 7.5 1.0 P48 A:825784 2.6 8.0 1.0 C38 A:825784 2.9 7.7 1.0 BR1 A:825784 2.9 13.2 1.0 O A:HOH953 2.9 8.1 1.0 O51 A:825784 2.9 8.7 1.0 O50 A:825784 3.1 7.4 1.0 C40 A:825784 3.5 8.0 1.0 N A:PHE682 3.6 9.3 1.0 CZ A:PHE682 3.6 8.3 1.0 CE1 A:PHE682 3.7 7.8 1.0 CE2 A:PHE682 3.7 8.4 1.0 NH2 A:ARG721 3.7 9.2 1.0 O49 A:825784 3.8 7.4 1.0 CD1 A:PHE682 3.9 7.0 1.0 CD2 A:PHE682 3.9 7.6 1.0 CA A:ASP681 3.9 11.9 1.0 CG A:PHE682 4.0 7.1 1.0 CB A:ASP681 4.0 13.6 1.0 C A:ASP681 4.2 10.9 1.0 C37 A:825784 4.2 7.8 1.0 NE A:ARG721 4.3 7.7 1.0 CZ A:ARG721 4.3 8.0 1.0 CG A:ASP681 4.4 18.1 1.0 CA A:PHE682 4.5 8.4 1.0 C35 A:825784 4.7 8.6 1.0 OD1 A:ASP681 4.7 20.3 1.0 CB A:PHE682 4.8 8.3 1.0 C36 A:825784 5.0 7.6 1.0

Fluorine binding site 2 out of 2 in the PTP1B in Complex with A Phosphonic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PTP1B in Complex with A Phosphonic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F784 b:8.5 occ:1.00 F47 A:825784 0.0 8.5 1.0 C45 A:825784 1.3 7.6 1.0 F46 A:825784 2.1 9.3 1.0 C39 A:825784 2.3 7.5 1.0 P48 A:825784 2.6 8.0 1.0 C40 A:825784 2.6 8.0 1.0 O A:HOH953 2.7 8.1 1.0 O51 A:825784 2.9 8.7 1.0 O49 A:825784 3.0 7.4 1.0 CE1 A:PHE682 3.2 7.8 1.0 CG A:GLN762 3.3 10.2 1.0 CB A:GLN762 3.6 9.7 1.0 CD1 A:PHE682 3.6 7.0 1.0 CA A:GLY720 3.6 7.8 1.0 C38 A:825784 3.6 7.7 1.0 CZ A:PHE682 3.7 8.3 1.0 N A:GLY720 3.8 7.5 1.0 O50 A:825784 3.8 7.4 1.0 C35 A:825784 4.0 8.6 1.0 CD A:GLN762 4.3 11.1 1.0 CG A:PHE682 4.4 7.1 1.0 OE1 A:GLN762 4.4 12.6 1.0 CE2 A:PHE682 4.5 8.4 1.0 BR1 A:825784 4.6 13.2 1.0 CG1 A:ILE719 4.6 7.5 1.0 N A:PHE682 4.6 9.3 1.0 C37 A:825784 4.7 7.8 1.0 N A:ARG721 4.7 8.2 1.0 C A:GLY720 4.7 8.5 1.0 CD2 A:PHE682 4.8 7.6 1.0 C36 A:825784 4.8 7.6 1.0 CA A:PHE682 5.0 8.4 1.0

Y.Han, M.Belley, C.I.Bayly, J.Colucci, C.Dufresne, A.Giroux, C.K.Lau, Y.Leblanc, D.Mckay, M.Therien, M.C.Wilson, K.Skorey, C.C.Chan, G.Scapin, B.P.Kennedy. Discovery of [(3-Bromo-7-Cyano-2-Naphthyl)(Difluoro) Methyl]Phosphonic Acid, A Potent and Orally Active Small Molecule PTP1B Inhibitor Bioorg.Med.Chem.Lett. V. 18 3200 2008.
ISSN: ISSN 0960-894X
PubMed: 18477508
DOI: 10.1016/J.BMCL.2008.04.064