Bromine in PDB 2hb1: Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor

All present enzymatic activity of Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor:
3.1.3.48;

The structure of Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor, PDB code: 2hb1 was solved by W.Xu, Z.-K.Wan, J.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.538, 88.538, 104.202, 90.00, 90.00, 120.00
R / Rfree (%)	21.8 / 24.3

The binding sites of Bromine atom in the Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor (pdb code 2hb1). 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 Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor, PDB code: 2hb1:

Bromine binding site 1 out of 1 in the Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br800 b:42.1 occ:1.00 BR19 A:512800 0.0 42.1 1.0 C2 A:512800 1.9 39.7 1.0 C1 A:512800 2.9 39.6 1.0 C5 A:512800 2.9 38.9 1.0 O8 A:512800 3.2 37.3 1.0 CD1 A:ILE219 3.4 23.5 1.0 CG1 A:ILE219 3.6 23.4 1.0 OE1 A:GLN262 3.6 30.9 1.0 CD A:GLN262 3.6 29.9 1.0 CB A:ALA217 3.6 22.5 1.0 CG A:GLN262 3.7 29.2 1.0 O A:HOH858 3.8 23.2 1.0 C9 A:512800 3.9 35.8 1.0 C4 A:512800 4.2 39.2 1.0 CZ A:PHE182 4.3 34.1 1.0 NE2 A:GLN262 4.3 29.9 1.0 CG2 A:VAL49 4.3 26.0 1.0 S3 A:512800 4.4 39.2 1.0 CE1 A:PHE182 4.5 34.4 1.0 CB A:GLN262 4.9 27.8 1.0 N A:GLY220 4.9 22.9 1.0

Z.K.Wan, J.Lee, W.Xu, D.V.Erbe, D.Joseph-Mccarthy, B.C.Follows, Y.L.Zhang. Monocyclic Thiophenes As Protein Tyrosine Phosphatase 1B Inhibitors: Capturing Interactions with ASP48. Bioorg.Med.Chem.Lett. V. 16 4941 2006.
ISSN: ISSN 0960-894X
PubMed: 16806920
DOI: 10.1016/J.BMCL.2006.06.051