Bromine in the structure of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed With 5-Bromothienyldeoxyuridine (pdb 1ki4)

The binding sites of Bromine atom in the structure of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed With 5-Bromothienyldeoxyuridine (pdb code 1ki4). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1ki4 structure was solved by J.N.CHAMPNESS, M.S.BENNETT, F.WIEN, R.VISSE, W.C.SUMMERS, M.R.SANDERSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 12.0-2.3 Space group C2221 a (A) 114.100 b (A) 116.000 c (A) 108.700 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21 Rfree (%) 30.9 Bromine Binding Sites: Bromine binding site 1 out of 2 in 1ki4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1ki4. 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: Met128, A: Gly129, A: Tyr132, A: Arg163, A: His164, A: Pro165, A: Ala167, A: Ala168, A: Btd1, conact list: Atom Atom Distance (A) Br O A:Met128 4.62 Br CA A:Gly129 4.98 Br CB A:Tyr132 4.24 Br CE2 A:Tyr132 3.81 Br CD1 A:Tyr132 3.38 Br CD2 A:Tyr132 3.75 Br CZ A:Tyr132 3.67 Br CE1 A:Tyr132 3.46 Br CG A:Tyr132 3.54 Br OH A:Tyr132 4.41 Br O A:Arg163 4.84 Br CB A:Arg163 4.23 Br CD A:Arg163 4.99 Br C A:Arg163 4.73 Br O A:His164 2.93 Br N A:His164 4.85 Br C A:His164 3.99 Br O A:Pro165 4.35 Br N A:Pro165 4.53 Br C A:Pro165 4.51 Br CA A:Pro165 4.23 Br N A:Ala167 4.51 Br C A:Ala167 4.36 Br CB A:Ala167 3.77 Br CA A:Ala167 4.45 Br N A:Ala168 3.75 Br CB A:Ala168 3.71 Br CA A:Ala168 4.31 Br C44 A:Btd1 4.08 Br C55 A:Btd1 4.26 Br S11 A:Btd1 3.09 Br C33 A:Btd1 2.91 Br BR A:Btd1 0.00 Br C22 A:Btd1 1.82 interactive model: Bromine binding site 2 out of 2 in 1ki4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1ki4. 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: Met128, B: Gly129, B: Tyr132, B: Arg163, B: His164, B: Pro165, B: Ala167, B: Ala168, B: Btd2, conact list: Atom Atom Distance (A) Br O B:Met128 4.99 Br CA B:Gly129 4.95 Br CB B:Tyr132 4.25 Br CE2 B:Tyr132 3.50 Br CD1 B:Tyr132 3.35 Br CD2 B:Tyr132 3.46 Br CZ B:Tyr132 3.47 Br CE1 B:Tyr132 3.40 Br CG B:Tyr132 3.40 Br OH B:Tyr132 4.27 Br O B:Arg163 4.96 Br CB B:Arg163 4.11 Br C B:Arg163 4.66 Br O B:His164 3.17 Br N B:His164 4.66 Br C B:His164 3.98 Br CA B:His164 4.96 Br O B:Pro165 4.05 Br N B:Pro165 4.47 Br C B:Pro165 4.41 Br CA B:Pro165 4.27 Br N B:Ala167 4.45 Br C B:Ala167 4.32 Br CB B:Ala167 3.69 Br CA B:Ala167 4.38 Br N B:Ala168 3.69 Br CB B:Ala168 3.63 Br CA B:Ala168 4.27 Br C44 B:Btd2 4.22 Br C55 B:Btd2 4.30 Br S11 B:Btd2 2.89 Br C33 B:Btd2 3.09 Br BR B:Btd2 0.00 Br C22 B:Btd2 1.88 interactive model: