Bromine in PDB 2zmm: 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: 2zmm was solved by W.Xu, J.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.18 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.020, 88.020, 103.676, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 21.4

The structure of Crystal Structure of PTP1B-Inhibitor Complex also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	6 atoms

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

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:Br307 b:30.6 occ:0.80 BR1 A:35B307 0.0 30.6 0.8 C10 A:35B307 1.9 32.1 1.0 C11 A:35B307 2.9 32.0 1.0 C9 A:35B307 2.9 31.4 1.0 O4 A:35B307 3.2 30.3 1.0 C8 A:35B307 3.4 32.0 1.0 OE1 A:GLN262 3.4 33.2 1.0 CG1 A:ILE219 3.4 24.5 1.0 C7 A:35B307 3.5 30.4 1.0 CD1 A:ILE219 3.5 26.9 1.0 O A:HOH325 3.5 26.1 1.0 C14 A:35B307 3.6 28.5 1.0 CD A:GLN262 3.7 38.1 1.0 CG A:GLN262 3.7 35.0 1.0 CB A:GLN262 4.0 26.9 1.0 CB A:ALA217 4.1 25.6 1.0 C12 A:35B307 4.1 33.0 1.0 N A:GLY220 4.3 26.6 1.0 S1 A:35B307 4.4 29.4 1.0 C15 A:35B307 4.5 30.3 1.0 CE1 A:PHE182 4.5 33.0 1.0 C3 A:35B307 4.5 33.5 1.0 CA A:GLY220 4.6 24.8 1.0 C21 A:35B307 4.6 35.5 1.0 NE2 A:GLN262 4.6 38.8 1.0 C6 A:35B307 4.7 31.6 1.0 CZ A:PHE182 4.7 33.9 1.0 O5 A:35B307 4.8 29.2 1.0 CB A:ILE219 4.9 23.6 1.0

Z.-K.Wan, J.Lee, R.Hotchandani, A.Moretto, E.Binnun, D.P.Wilson, S.J.Kirincich, B.C.Follows, M.Ipek, W.Xu, D.Joseph-Mccarthy, Y.-L.Zhang, M.Tam, D.V.Erbe, J.F.Tobin, W.Li, S.Y.Tam, T.S.Mansour, J.Wu. Structure-Based Optimization of Protein Tyrosine Phosphatase-1 B Inhibitors: Capturing Interactions with Arginine 24 Chemmedchem V. 3 1525 2008.
ISSN: ISSN 1860-7179
PubMed: 18798205
DOI: 10.1002/CMDC.200800188