Bromine in PDB 2qbs: 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: 2qbs was solved by W.Xu, 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 (°)	88.458, 88.458, 104.358, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 22.9

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

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:36.4 occ:1.00 BR19 A:024800 0.0 36.4 1.0 C4 A:024800 1.9 31.0 1.0 C3 A:024800 2.9 31.1 1.0 C5 A:024800 3.0 31.0 1.0 O20 A:024800 3.2 30.3 1.0 O A:HOH802 3.3 14.1 1.0 OE1 A:GLN262 3.3 27.7 1.0 C10 A:024800 3.4 31.0 1.0 CG1 A:ILE219 3.4 22.3 1.0 C9 A:024800 3.5 30.5 1.0 CD1 A:ILE219 3.6 19.4 1.0 C21 A:024800 3.6 29.3 1.0 CD A:GLN262 3.8 29.2 1.0 CB A:GLN262 3.8 26.4 1.0 CG A:GLN262 3.8 27.9 1.0 N A:GLY220 4.1 20.9 1.0 CB A:ALA217 4.1 23.6 1.0 C2 A:024800 4.2 31.1 1.0 CA A:GLY220 4.3 21.9 1.0 C22 A:024800 4.3 28.1 1.0 S1 A:024800 4.4 31.7 1.0 O25 A:024800 4.6 26.6 1.0 CE1 A:PHE182 4.6 28.8 1.0 C11 A:024800 4.7 32.3 1.0 NE2 A:GLN262 4.8 26.4 1.0 C14 A:024800 4.8 31.1 1.0 CB A:ILE219 4.9 20.7 1.0 C A:ILE219 5.0 21.9 1.0 CZ A:PHE182 5.0 29.5 1.0

D.P.Wilson, Z.K.Wan, W.X.Xu, S.J.Kirincich, B.C.Follows, D.Joseph-Mccarthy, K.Foreman, A.Moretto, J.Wu, M.Zhu, E.Binnun, Y.L.Zhang, M.Tam, D.V.Erbe, J.Tobin, X.Xu, L.Leung, A.Shilling, S.Y.Tam, T.S.Mansour, J.Lee. Structure-Based Optimization of Protein Tyrosine Phosphatase 1B Inhibitors: From the Active Site to the Second Phosphotyrosine Binding Site. J.Med.Chem. V. 50 4681 2007.
ISSN: ISSN 0022-2623
PubMed: 17705360
DOI: 10.1021/JM0702478