Bromine 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:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	3 atoms

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine was determined in the PTP1B in Complex with A Phosphonic Acid Inhibitor, PDB code: 3cwe:

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br784 b:13.2 occ:1.00 BR1 A:825784 0.0 13.2 1.0 C38 A:825784 1.8 7.7 1.0 C37 A:825784 2.8 7.8 1.0 F46 A:825784 2.9 9.3 1.0 C39 A:825784 2.9 7.5 1.0 C45 A:825784 3.4 7.6 1.0 OD2 A:ASP681 3.5 23.1 1.0 OH A:TYR546 3.6 10.3 1.0 O50 A:825784 3.7 7.4 1.0 CG A:ASP681 3.7 18.1 1.0 CB A:SER716 3.7 8.3 1.0 O A:HOH982 3.7 23.5 1.0 O A:HOH983 3.8 21.5 1.0 OG A:SER716 3.9 8.4 1.0 CE2 A:PHE682 4.0 8.4 1.0 CB A:ASP681 4.1 13.6 1.0 C36 A:825784 4.1 7.6 1.0 NH2 A:ARG721 4.1 9.2 1.0 OD1 A:ASP681 4.1 20.3 1.0 C40 A:825784 4.2 8.0 1.0 P48 A:825784 4.2 8.0 1.0 CZ A:PHE682 4.3 8.3 1.0 CZ A:TYR546 4.3 9.3 1.0 F47 A:825784 4.6 8.5 1.0 O A:HOH1099 4.6 40.9 1.0 C35 A:825784 4.7 8.6 1.0 CE2 A:TYR546 4.7 9.2 1.0 O A:HOH1101 4.7 31.7 1.0 CD2 A:PHE682 4.7 7.6 1.0 N A:ALA717 4.7 6.9 1.0 CA A:ASP681 4.9 11.9 1.0 CA A:SER716 4.9 7.6 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