Bromine in the structure of Crystal Structure of PTP1B With Monocyclic Thiophene Inhibitor (pdb 2h4g)

The binding sites of Bromine atom in the structure of Crystal Structure of PTP1B With Monocyclic Thiophene Inhibitor (pdb code 2h4g). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2h4g structure was solved by W.XU, Z.-K.WAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.5 Space group P3121 a (A) 88.365 b (A) 88.365 c (A) 104.088 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 19.3 Rfree (%) 23.7 Bromine Binding Sites: Bromine binding site 1 out of 1 in 2h4g Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2h4g. 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: 694300, A: Hoh304, conact list: Atom Atom Distance (A) Br CZ A:Phe182 4.35 Br CE1 A:Phe182 4.28 Br CB A:Ala217 3.99 Br CB A:Ile219 4.96 Br CD1 A:Ile219 3.66 Br CG1 A:Ile219 3.50 Br N A:Gly220 4.35 Br CA A:Gly220 4.71 Br NE2 A:Gln262 4.20 Br OE1 A:Gln262 3.50 Br CB A:Gln262 4.36 Br CD A:Gln262 3.40 Br CG A:Gln262 3.15 Br S1 A:694300 4.42 Br C9 A:694300 2.92 Br C12 A:694300 3.74 Br C1 A:694300 3.57 Br BR1 A:694300 0.00 Br O3 A:694300 3.27 Br C8 A:694300 1.90 Br C2 A:694300 4.74 Br C6 A:694300 3.50 Br C5 A:694300 4.67 Br C7 A:694300 2.93 Br C13 A:694300 4.53 Br C10 A:694300 4.14 Br O4 A:694300 4.94 Br O A:Hoh304 3.43 interactive model: