Bromine in the structure of High-Resolution Structure of Pyrabactin-Bound PYL2 (pdb 3ns2)

The binding sites of Bromine atom in the structure of High-Resolution Structure of Pyrabactin-Bound PYL2 (pdb code 3ns2). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3ns2 structure was solved by Q.HAO, P.YIN, C.YAN, X.YUAN, J.WANG, N.YAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 46.4-1.6 Space group C2221 a (A) 62.520 b (A) 104.600 c (A) 184.300 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.6 Rfree (%) 21.8 Bromine Binding Sites: Bromine binding site 1 out of 3 in 3ns2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3ns2. 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 4.01 Br O A:Phe165 4.81 Br CE2 A:Phe165 3.26 Br CD2 A:Phe165 3.88 Br CZ A:Phe165 3.79 Br CE1 A:Phe165 4.74 Br CG A:Phe165 4.82 Br N A:Val166 4.88 Br CB A:Val166 4.47 Br CG2 A:Val166 4.01 Br CG1 A:Val166 4.43 Br CA A:Val166 4.23 Br CB A:Val169 3.75 Br CG2 A:Val169 3.69 Br CG1 A:Val169 3.96 Br C9 A:Pyv191 4.56 Br C1 A:Pyv191 1.88 Br C14 A:Pyv191 4.30 Br C2 A:Pyv191 2.91 Br C16 A:Pyv191 4.96 Br C6 A:Pyv191 2.85 Br C5 A:Pyv191 4.16 Br C4 A:Pyv191 4.74 Br C10 A:Pyv191 3.17 Br BR A:Pyv191 0.00 Br C3 A:Pyv191 4.27 Br C15 A:Pyv191 4.27 interactive model: Bromine binding site 2 out of 3 in 3ns2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3ns2. 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: Phe165, B: Val166, B: Val169, B: Pyv191, conact list: Atom Atom Distance (A) Br O B:Phe165 4.66 Br CE2 B:Phe165 3.23 Br CD2 B:Phe165 3.79 Br CZ B:Phe165 3.82 Br C B:Phe165 4.90 Br CE1 B:Phe165 4.75 Br CG B:Phe165 4.73 Br O B:Val166 4.96 Br N B:Val166 4.67 Br CB B:Val166 4.40 Br CG2 B:Val166 4.05 Br CG1 B:Val166 4.40 Br CA B:Val166 4.04 Br CB B:Val169 3.87 Br CG2 B:Val169 3.84 Br CG1 B:Val169 4.13 Br C9 B:Pyv191 4.53 Br C1 B:Pyv191 1.89 Br C14 B:Pyv191 4.78 Br C2 B:Pyv191 2.90 Br C6 B:Pyv191 2.88 Br C5 B:Pyv191 4.19 Br C4 B:Pyv191 4.77 Br C10 B:Pyv191 3.14 Br BR B:Pyv191 0.00 Br C3 B:Pyv191 4.27 Br C15 B:Pyv191 4.47 interactive model: Bromine binding site 3 out of 3 in 3ns2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3ns2. 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 4.15 Br O C:Phe165 4.61 Br CE2 C:Phe165 3.32 Br CD2 C:Phe165 3.85 Br CZ C:Phe165 3.89 Br C C:Phe165 4.90 Br CE1 C:Phe165 4.77 Br CG C:Phe165 4.76 Br O C:Val166 4.93 Br N C:Val166 4.71 Br CB C:Val166 4.39 Br CG2 C:Val166 4.06 Br CG1 C:Val166 4.34 Br CA C:Val166 4.06 Br CB C:Val169 3.71 Br CG2 C:Val169 3.66 Br CG1 C:Val169 3.94 Br C9 C:Pyv191 4.52 Br C1 C:Pyv191 1.89 Br C14 C:Pyv191 4.91 Br C2 C:Pyv191 2.90 Br C16 C:Pyv191 4.95 Br C6 C:Pyv191 2.87 Br C5 C:Pyv191 4.19 Br C4 C:Pyv191 4.76 Br C10 C:Pyv191 3.14 Br BR C:Pyv191 0.00 Br C3 C:Pyv191 4.27 Br C15 C:Pyv191 4.42 interactive model: