Bromine in the structure of Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor (pdb 2zm3)

The binding sites of Bromine atom in the structure of Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor (pdb code 2zm3). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2zm3 structure was solved by W.XU, S.C.MAYER, F.BOSCHELLI, M.JOHNSON, B.DWYER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 46.4-2.5 Space group C121 a (A) 137.725 b (A) 135.962 c (A) 86.380 alpha (°) 90.00 beta (°) 114.27 gamma (°) 90.00 Rfactor (%) 20.1 Rfree (%) 25.7 Bromine Binding Sites: Bromine binding site 1 out of 4 in 2zm3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2zm3. 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: Gly1006, A: Gln1007, A: Gly1008, A: Val1013, A: 5751, A: Hoh47, A: Hoh57, conact list: Atom Atom Distance (A) Br O A:Gly1006 4.36 Br C A:Gly1006 4.50 Br O A:Gln1007 3.50 Br N A:Gln1007 4.79 Br C A:Gln1007 3.90 Br CA A:Gln1007 4.96 Br N A:Gly1008 3.98 Br CA A:Gly1008 3.77 Br CB A:Val1013 4.24 Br CG2 A:Val1013 3.44 Br CG1 A:Val1013 4.80 Br C19 A:5751 4.69 Br C18 A:5751 4.17 Br BR1 A:5751 0.00 Br C14 A:5751 4.18 Br C16 A:5751 1.90 Br C17 A:5751 2.88 Br C15 A:5751 2.85 Br O A:Hoh47 3.73 Br O A:Hoh57 4.88 interactive model: Bromine binding site 2 out of 4 in 2zm3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2zm3. 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: B: Gly1006, B: Gln1007, B: Gly1008, B: Val1013, B: Lys1033, B: 5751, B: Hoh8, conact list: Atom Atom Distance (A) Br O B:Gly1006 4.42 Br C B:Gly1006 4.57 Br CA B:Gly1006 4.96 Br O B:Gln1007 3.73 Br N B:Gln1007 4.98 Br C B:Gln1007 4.19 Br N B:Gly1008 4.31 Br CA B:Gly1008 4.01 Br CB B:Val1013 4.24 Br CG2 B:Val1013 3.62 Br CG1 B:Val1013 4.77 Br CE B:Lys1033 4.79 Br C19 B:5751 4.68 Br C18 B:5751 4.17 Br BR1 B:5751 0.00 Br C14 B:5751 4.17 Br C16 B:5751 1.90 Br C17 B:5751 2.87 Br C15 B:5751 2.84 Br O B:Hoh8 4.09 interactive model: Bromine binding site 3 out of 4 in 2zm3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2zm3. 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: C: Gly1006, C: Gln1007, C: Gly1008, C: Val1013, C: 5751, C: Hoh42, conact list: Atom Atom Distance (A) Br O C:Gly1006 4.23 Br C C:Gly1006 4.69 Br O C:Gln1007 3.64 Br C C:Gln1007 4.08 Br N C:Gly1008 4.15 Br CA C:Gly1008 3.82 Br CB C:Val1013 4.18 Br CG2 C:Val1013 3.41 Br CG1 C:Val1013 4.72 Br C19 C:5751 4.68 Br C18 C:5751 4.15 Br BR1 C:5751 0.00 Br C14 C:5751 4.19 Br C16 C:5751 1.90 Br C17 C:5751 2.86 Br C15 C:5751 2.86 Br O C:Hoh42 4.55 interactive model: Bromine binding site 4 out of 4 in 2zm3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 2zm3. 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: D: Gly1006, D: Gln1007, D: Gly1008, D: Val1013, D: 5751, D: Hoh1305, conact list: Atom Atom Distance (A) Br O D:Gly1006 4.20 Br C D:Gly1006 4.43 Br O D:Gln1007 3.33 Br N D:Gln1007 4.77 Br C D:Gln1007 3.84 Br CA D:Gln1007 4.91 Br N D:Gly1008 4.04 Br CA D:Gly1008 3.83 Br CB D:Val1013 4.15 Br CG2 D:Val1013 3.56 Br CG1 D:Val1013 4.72 Br C19 D:5751 4.68 Br C18 D:5751 4.16 Br BR1 D:5751 0.00 Br C14 D:5751 4.18 Br C16 D:5751 1.90 Br C17 D:5751 2.86 Br C15 D:5751 2.86 Br O D:Hoh1305 4.02 interactive model: