Bromine in PDB 2nt7: Crystal Structure of PTP1B-Inhibitor Complex

All present enzymatic activity of Crystal Structure of PTP1B-Inhibitor Complex:
3.1.3.48;

The structure of Crystal Structure of PTP1B-Inhibitor Complex, PDB code: 2nt7 was solved by W.Xu, B.Follows, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.296, 88.296, 104.027, 90.00, 90.00, 120.00
R / Rfree (%)	20.6 / 23.1

The binding sites of Bromine atom in the Crystal Structure of PTP1B-Inhibitor Complex (pdb code 2nt7). 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-Inhibitor Complex, PDB code: 2nt7:

Bromine binding site 1 out of 1 in the Crystal Structure of PTP1B-Inhibitor Complex


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-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br800 b:42.2 occ:1.00 BR19 A:902800 0.0 42.2 1.0 C4 A:902800 1.9 38.1 1.0 C3 A:902800 2.9 36.2 1.0 CG A:GLN262 2.9 35.2 1.0 C5 A:902800 3.0 37.9 1.0 O20 A:902800 3.3 34.2 1.0 O A:HOH834 3.3 19.8 1.0 CG1 A:ILE219 3.3 15.2 1.0 CD1 A:ILE219 3.5 14.4 1.0 C10 A:902800 3.5 38.5 1.0 C9 A:902800 3.5 38.5 1.0 CD A:GLN262 3.6 34.6 1.0 C21 A:902800 3.6 31.6 1.0 OE1 A:GLN262 3.6 37.3 1.0 CB A:ALA217 4.0 17.4 1.0 N A:GLY220 4.1 16.8 1.0 CB A:GLN262 4.1 29.3 1.0 C2 A:902800 4.2 36.2 1.0 CA A:GLY220 4.4 17.2 1.0 C22 A:902800 4.4 28.3 1.0 S1 A:902800 4.4 35.4 1.0 NE2 A:GLN262 4.5 37.7 1.0 CE1 A:PHE182 4.7 30.8 1.0 O A:HOH986 4.7 26.9 1.0 C11 A:902800 4.7 39.8 1.0 O25 A:902800 4.7 28.8 1.0 C14 A:902800 4.8 38.8 1.0 CB A:ILE219 4.8 15.5 1.0 CZ A:PHE182 4.9 32.3 1.0 C A:ILE219 5.0 16.5 1.0

Z.K.Wan, B.Follows, S.Kirincich, D.Wilson, E.Binnun, W.Xu, D.Joseph-Mccarthy, J.Wu, M.Smith, Y.L.Zhang, M.Tam, D.Erbe, S.Tam, E.Saiah, J.Lee. Probing Acid Replacements of Thiophene PTP1B Inhibitors. Bioorg.Med.Chem.Lett. V. 17 2913 2007.
ISSN: ISSN 0960-894X
PubMed: 17336064
DOI: 10.1016/J.BMCL.2007.02.043