Bromine in the structure of Pyrabactin-Bound PYL2 (pdb 3nr4)

The binding sites of Bromine atom in the structure of Pyrabactin-Bound PYL2 (pdb code 3nr4). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3nr4 structure was solved by N.YAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 47.0-2.0 Space group C2221 a (A) 62.950 b (A) 106.120 c (A) 187.990 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 18.9 Rfree (%) 23.7 Bromine Binding Sites: Bromine binding site 1 out of 3 in 3nr4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3nr4. 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: Leu121, A: Phe165, A: Val166, A: Val169, A: Pyv191, conact list: Atom Atom Distance (A) Br CD1 A:Leu121 4.50 Br O A:Phe165 4.97 Br CE2 A:Phe165 3.42 Br CD2 A:Phe165 3.99 Br CZ A:Phe165 4.03 Br CE1 A:Phe165 4.99 Br CG A:Phe165 4.98 Br N A:Val166 4.94 Br CB A:Val166 4.50 Br CG2 A:Val166 4.09 Br CG1 A:Val166 4.47 Br CA A:Val166 4.25 Br CB A:Val169 3.76 Br CG2 A:Val169 3.63 Br CG1 A:Val169 3.98 Br C9 A:Pyv191 4.59 Br C1 A:Pyv191 1.89 Br C14 A:Pyv191 4.97 Br C2 A:Pyv191 2.93 Br C6 A:Pyv191 2.85 Br C5 A:Pyv191 4.17 Br C4 A:Pyv191 4.76 Br C10 A:Pyv191 3.21 Br BR A:Pyv191 0.00 Br C3 A:Pyv191 4.29 Br C15 A:Pyv191 4.68 interactive model: Bromine binding site 2 out of 3 in 3nr4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3nr4. 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: Leu121, B: Phe165, B: Val166, B: Val169, B: Pyv191, conact list: Atom Atom Distance (A) Br CD2 B:Leu121 4.23 Br O B:Phe165 4.83 Br CE2 B:Phe165 3.36 Br CD2 B:Phe165 3.91 Br CZ B:Phe165 3.91 Br CE1 B:Phe165 4.81 Br CG B:Phe165 4.82 Br N B:Val166 4.85 Br CB B:Val166 4.55 Br CG2 B:Val166 4.19 Br CG1 B:Val166 4.53 Br CA B:Val166 4.24 Br CB B:Val169 3.82 Br CG2 B:Val169 3.62 Br CG1 B:Val169 4.04 Br C9 B:Pyv191 4.57 Br C1 B:Pyv191 1.89 Br C14 B:Pyv191 4.88 Br C2 B:Pyv191 2.92 Br C6 B:Pyv191 2.87 Br C5 B:Pyv191 4.19 Br C4 B:Pyv191 4.77 Br C10 B:Pyv191 3.18 Br BR B:Pyv191 0.00 Br C3 B:Pyv191 4.29 Br C15 B:Pyv191 4.35 interactive model: Bromine binding site 3 out of 3 in 3nr4 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3nr4. 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: Leu121, C: Phe165, C: Val166, C: Val169, C: Pyv191, conact list: Atom Atom Distance (A) Br CD2 C:Leu121 4.20 Br O C:Phe165 4.84 Br CE2 C:Phe165 3.38 Br CD2 C:Phe165 3.93 Br CZ C:Phe165 3.98 Br CE1 C:Phe165 4.92 Br CG C:Phe165 4.90 Br N C:Val166 4.87 Br CB C:Val166 4.57 Br CG2 C:Val166 4.16 Br CG1 C:Val166 4.55 Br CA C:Val166 4.25 Br CB C:Val169 3.82 Br CG2 C:Val169 3.75 Br CG1 C:Val169 3.98 Br C9 C:Pyv191 4.56 Br C1 C:Pyv191 1.89 Br C14 C:Pyv191 4.85 Br C2 C:Pyv191 2.91 Br C6 C:Pyv191 2.87 Br C5 C:Pyv191 4.19 Br C4 C:Pyv191 4.76 Br C10 C:Pyv191 3.17 Br BR C:Pyv191 0.00 Br C3 C:Pyv191 4.28 Br C15 C:Pyv191 4.51 interactive model: