Bromine in the structure of Crystal Structure of PTP1B-Inhibitor Complex (pdb 2qbr)

The binding sites of Bromine atom in the structure of Crystal Structure of PTP1B-Inhibitor Complex (pdb code 2qbr). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2qbr structure was solved by W.XU, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.3 Space group P3121 a (A) 88.946 b (A) 88.946 c (A) 104.826 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 20 Rfree (%) 23.1 Bromine Binding Sites: Bromine binding site 1 out of 1 in 2qbr Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2qbr. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Phe182, A: Ala217, A: Ile219, A: Gly220, A: Gln262, A: 910800, A: Hoh922, conact list: Atom Atom Distance (A) Br CZ A:Phe182 4.67 Br CE1 A:Phe182 4.40 Br CB A:Ala217 3.98 Br CB A:Ile219 4.99 Br CD1 A:Ile219 3.61 Br CG1 A:Ile219 3.51 Br N A:Gly220 4.36 Br CA A:Gly220 4.67 Br NE2 A:Gln262 4.02 Br OE1 A:Gln262 4.11 Br CB A:Gln262 4.34 Br CD A:Gln262 3.55 Br CG A:Gln262 3.02 Br S1 A:910800 4.38 Br C9 A:910800 3.47 Br C11 A:910800 4.61 Br C14 A:910800 4.71 Br O20 A:910800 3.19 Br C2 A:910800 4.15 Br BR19 A:910800 0.00 Br O25 A:910800 4.84 Br C5 A:910800 2.94 Br C4 A:910800 1.89 Br C10 A:910800 3.41 Br C3 A:910800 2.91 Br C22 A:910800 4.55 Br C21 A:910800 3.66 Br O A:Hoh922 3.37 interactive model: