Bromine in the structure of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex With Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2) (pdb 3jqc)

The binding sites of Bromine atom in the structure of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex With Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2) (pdb code 3jqc). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3jqc structure was solved by L.B.TULLOCH, W.N.HUNTER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 27.6-1.8 Space group P1211 a (A) 73.862 b (A) 89.114 c (A) 84.246 alpha (°) 90.00 beta (°) 116.08 gamma (°) 90.00 Rfactor (%) 16.8 Rfree (%) 20.4 Bromine Binding Sites: Bromine binding site 1 out of 4 in 3jqc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3jqc. 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: Phe97, A: Asp161, A: Tyr174, A: Gly205, A: Nap269, A: Ju2270, A: Hoh288, A: Hoh319, A: Hoh391, A: Hoh547, A: Hoh640, conact list: Atom Atom Distance (A) Br CE2 A:Phe97 4.18 Br CZ A:Phe97 4.20 Br OD2 A:Asp161 3.78 Br OD1 A:Asp161 4.58 Br CG A:Asp161 4.52 Br OH A:Tyr174 4.38 Br O A:Gly205 3.89 Br O7N A:Nap269 4.85 Br C7N A:Nap269 4.93 Br C6N A:Nap269 4.83 Br C3N A:Nap269 4.45 Br C5N A:Nap269 3.82 Br C4N A:Nap269 3.58 Br N9 A:Ju2270 2.92 Br C8 A:Ju2270 1.96 Br C5 A:Ju2270 4.06 Br C7 A:Ju2270 2.98 Br C4 A:Ju2270 4.17 Br C10 A:Ju2270 3.32 Br N11 A:Ju2270 3.94 Br BR15 A:Ju2270 0.00 Br O A:Hoh288 3.34 Br O A:Hoh319 3.34 Br O A:Hoh391 3.81 Br O A:Hoh547 4.51 Br O A:Hoh640 3.76 interactive model: Bromine binding site 2 out of 4 in 3jqc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3jqc. 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: Phe97, B: Asp161, B: Cys168, B: Tyr174, B: Gly205, B: Val206, B: Nap269, B: Ju2270, B: Hoh507, conact list: Atom Atom Distance (A) Br CE2 B:Phe97 4.08 Br CD2 B:Phe97 4.95 Br CZ B:Phe97 4.19 Br OD2 B:Asp161 3.64 Br OD1 B:Asp161 4.56 Br CG B:Asp161 4.43 Br SG B:Cys168 4.68 Br CE2 B:Tyr174 4.88 Br CZ B:Tyr174 4.92 Br OH B:Tyr174 4.33 Br O B:Gly205 4.22 Br C B:Gly205 4.64 Br N B:Val206 4.47 Br CB B:Val206 4.23 Br CG2 B:Val206 3.73 Br CG1 B:Val206 4.33 Br CA B:Val206 4.03 Br O7N B:Nap269 4.80 Br C7N B:Nap269 4.93 Br C6N B:Nap269 4.89 Br C3N B:Nap269 4.48 Br C5N B:Nap269 3.87 Br C4N B:Nap269 3.62 Br N9 B:Ju2270 2.93 Br C8 B:Ju2270 1.96 Br C5 B:Ju2270 4.06 Br C7 B:Ju2270 2.97 Br C4 B:Ju2270 4.17 Br C10 B:Ju2270 3.28 Br N11 B:Ju2270 3.97 Br BR15 B:Ju2270 0.00 Br O B:Hoh507 3.40 interactive model: Bromine binding site 3 out of 4 in 3jqc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3jqc. 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: Phe97, C: Asp161, C: Cys168, C: Tyr174, C: Gly205, C: Val206, C: Nap269, C: Ju2270, C: Hoh372, C: Hoh488, C: Hoh545, conact list: Atom Atom Distance (A) Br CE2 C:Phe97 4.20 Br CZ C:Phe97 4.19 Br OD2 C:Asp161 3.64 Br OD1 C:Asp161 4.57 Br CG C:Asp161 4.45 Br SG C:Cys168 4.82 Br CE2 C:Tyr174 4.85 Br CZ C:Tyr174 4.95 Br OH C:Tyr174 4.39 Br O C:Gly205 4.23 Br O C:Gly205 3.75 Br C C:Gly205 4.58 Br C C:Gly205 4.98 Br N C:Val206 4.38 Br CB C:Val206 4.34 Br CG2 C:Val206 4.04 Br CG1 C:Val206 4.29 Br CA C:Val206 4.04 Br O7N C:Nap269 4.95 Br C7N C:Nap269 4.98 Br C6N C:Nap269 4.81 Br C3N C:Nap269 4.49 Br C5N C:Nap269 3.78 Br C4N C:Nap269 3.58 Br N9 C:Ju2270 2.92 Br C8 C:Ju2270 1.97 Br C5 C:Ju2270 4.07 Br C7 C:Ju2270 3.00 Br C4 C:Ju2270 4.20 Br C10 C:Ju2270 3.35 Br N11 C:Ju2270 3.96 Br BR15 C:Ju2270 0.00 Br O C:Hoh372 3.35 Br O C:Hoh488 3.67 Br O C:Hoh545 4.92 interactive model: Bromine binding site 4 out of 4 in 3jqc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3jqc. 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: Phe97, D: Asp161, D: Cys168, D: Tyr174, D: Gly205, D: Nap269, D: Ju2270, D: Hoh335, D: Hoh385, D: Hoh389, conact list: Atom Atom Distance (A) Br CE2 D:Phe97 4.17 Br CZ D:Phe97 4.24 Br OD2 D:Asp161 3.74 Br OD1 D:Asp161 4.49 Br CG D:Asp161 4.48 Br SG D:Cys168 4.84 Br CE2 D:Tyr174 4.98 Br CZ D:Tyr174 4.99 Br OH D:Tyr174 4.34 Br O D:Gly205 3.98 Br O7N D:Nap269 4.84 Br C7N D:Nap269 4.96 Br C6N D:Nap269 4.84 Br C3N D:Nap269 4.48 Br C5N D:Nap269 3.80 Br C4N D:Nap269 3.58 Br N9 D:Ju2270 2.92 Br C8 D:Ju2270 1.96 Br C5 D:Ju2270 4.06 Br C7 D:Ju2270 2.99 Br C4 D:Ju2270 4.18 Br C10 D:Ju2270 3.34 Br N11 D:Ju2270 3.95 Br BR15 D:Ju2270 0.00 Br O D:Hoh335 3.20 Br O D:Hoh385 4.70 Br O D:Hoh389 3.73 interactive model: