Bromine in the structure of Exploitation of Hydrogen Bonding Constraints And Flat Hydrophobic Energy Landscapes in Pim-1 Kinase Needle Screening and Inhibitor Design (pdb 3vbx)

The binding sites of Bromine atom in the structure of Exploitation of Hydrogen Bonding Constraints And Flat Hydrophobic Energy Landscapes in Pim-1 Kinase Needle Screening and Inhibitor Design (pdb code 3vbx). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3vbx structure was solved by J.LIU, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 84.0-2.0 Space group P65 a (A) 97.000 b (A) 97.000 c (A) 81.000 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 21.8 Rfree (%) 25.8 Bromine Binding Sites: Bromine binding site 1 out of 1 in 3vbx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3vbx. 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: Leu44, A: Ala65, A: Arg122, A: Val126, A: Leu174, A: 0fo1, A: Hoh368, conact list: Atom Atom Distance (A) Br CD1 A:Leu44 3.71 Br CB A:Ala65 4.62 Br CB A:Arg122 4.53 Br CD A:Arg122 4.14 Br CG A:Arg122 3.78 Br CA A:Arg122 4.89 Br CB A:Val126 4.94 Br CG2 A:Val126 4.70 Br CG1 A:Val126 4.05 Br CD1 A:Leu174 3.99 Br CD2 A:Leu174 4.96 Br CAK A:0fo1 2.70 Br CAL A:0fo1 3.96 Br BR1 A:0fo1 0.00 Br CAJ A:0fo1 1.77 Br CAA A:0fo1 4.40 Br CAI A:0fo1 2.71 Br CAB A:0fo1 3.99 Br O A:Hoh368 4.05 interactive model: