Bromine in the structure of X-Ray Crystal Structure of Compound 22K Bound to Human CHK1 Kinase Domain (pdb 3ot3)

The binding sites of Bromine atom in the structure of X-Ray Crystal Structure of Compound 22K Bound to Human CHK1 Kinase Domain (pdb code 3ot3). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3ot3 structure was solved by T.O.FISCHMANN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 57.0-1.4 Space group P1211 a (A) 44.830 b (A) 65.780 c (A) 57.720 alpha (°) 90.00 beta (°) 94.41 gamma (°) 90.00 Rfactor (%) 18.5 Rfree (%) 20.2 Bromine Binding Sites: Bromine binding site 1 out of 1 in 3ot3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3ot3. 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: Leu15, A: Gly90, A: Glu91, A: 22k1, A: Hoh542, A: Hoh544, A: Hoh548, A: Hoh550, conact list: Atom Atom Distance (A) Br O A:Leu15 3.73 Br CB A:Leu15 4.42 Br CD2 A:Leu15 4.84 Br C A:Leu15 4.54 Br CA A:Leu15 4.84 Br C A:Gly90 4.89 Br CA A:Gly90 4.37 Br N A:Glu91 4.81 Br OE2 A:Glu91 5.00 Br CG A:Glu91 4.65 Br BR10 A:22k1 0.00 Br C19 A:22k1 4.04 Br C18 A:22k1 3.25 Br N03 A:22k1 4.10 Br C02 A:22k1 4.63 Br C07 A:22k1 2.98 Br N06 A:22k1 4.19 Br C09 A:22k1 2.82 Br N11 A:22k1 3.11 Br C20 A:22k1 5.00 Br C23 A:22k1 4.60 Br C08 A:22k1 1.88 Br O A:Hoh542 4.20 Br O A:Hoh544 3.39 Br O A:Hoh548 3.57 Br O A:Hoh550 3.44 interactive model: