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

The binding sites of Bromine atom in the structure of Crystal Structure of PTP1B-Inhibitor Complex (pdb code 2qbs). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2qbs structure was solved by W.XU, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.1 Space group P3121 a (A) 88.458 b (A) 88.458 c (A) 104.358 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 19.3 Rfree (%) 22.9 Bromine Binding Sites: Bromine binding site 1 out of 1 in 2qbs Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2qbs. 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: 024800, A: Hoh802, conact list: Atom Atom Distance (A) Br CZ A:Phe182 4.98 Br CE1 A:Phe182 4.64 Br CB A:Ala217 4.14 Br CB A:Ile219 4.89 Br CD1 A:Ile219 3.61 Br C A:Ile219 4.96 Br CG1 A:Ile219 3.44 Br N A:Gly220 4.05 Br CA A:Gly220 4.28 Br NE2 A:Gln262 4.77 Br OE1 A:Gln262 3.33 Br CB A:Gln262 3.80 Br CD A:Gln262 3.77 Br CG A:Gln262 3.83 Br S1 A:024800 4.43 Br C9 A:024800 3.52 Br C11 A:024800 4.66 Br C14 A:024800 4.84 Br O20 A:024800 3.19 Br C2 A:024800 4.18 Br BR19 A:024800 0.00 Br O25 A:024800 4.58 Br C5 A:024800 2.97 Br C4 A:024800 1.91 Br C10 A:024800 3.40 Br C3 A:024800 2.92 Br C22 A:024800 4.33 Br C21 A:024800 3.65 Br O A:Hoh802 3.28 interactive model: