Bromine in PDB 3nj0: X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex

The structure of X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex, PDB code: 3nj0 was solved by F.C.Peterson, E.S.Burgie, C.A.Bingman, B.F.Volkman, G.N.Phillips Jr., S.R.Cutler, D.R.Jensen, Center For Eukaryotic Structural Genomics(Cesg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.66 / 1.89
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	62.542, 105.151, 187.231, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 20.5

The binding sites of Bromine atom in the X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex (pdb code 3nj0). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex, PDB code: 3nj0:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br300 b:33.6 occ:0.30 BR A:PYV300 0.0 33.6 0.3 C1 A:PYV300 1.9 49.6 0.3 C1 A:PYV300 1.9 49.6 0.3 BR A:PYV300 2.6 50.0 0.1 C6 A:PYV300 2.7 48.9 0.1 C2 A:PYV300 2.8 51.6 0.3 C2 A:PYV300 2.8 51.6 0.3 C6 A:PYV300 2.9 47.7 0.3 C6 A:PYV300 2.9 47.7 0.3 C6 A:PYV300 2.9 48.8 0.1 C1 A:PYV300 2.9 50.9 0.1 C10 A:PYV300 3.0 51.8 0.3 C10 A:PYV300 3.0 51.8 0.3 C1 A:PYV300 3.0 50.9 0.1 C15 A:PYV300 3.2 51.5 0.3 C15 A:PYV300 3.2 51.5 0.3 CE2 A:PHE165 3.5 34.1 1.0 C14 A:PYV300 3.7 51.7 0.1 C14 A:PYV300 3.7 51.8 0.1 CG2 A:VAL169 3.8 23.1 1.0 CB A:VAL169 3.8 25.4 1.0 C14 A:PYV300 3.9 52.3 0.3 C14 A:PYV300 3.9 52.3 0.3 C5 A:PYV300 3.9 48.1 0.1 C13 A:PYV300 3.9 51.3 0.1 C13 A:PYV300 3.9 51.4 0.1 CG1 A:VAL169 4.0 25.8 1.0 C5 A:PYV300 4.0 48.1 0.1 CZ A:PHE165 4.0 28.3 1.0 CD2 A:PHE165 4.0 28.4 1.0 C16 A:PYV300 4.1 50.6 0.3 C16 A:PYV300 4.1 50.6 0.3 C3 A:PYV300 4.1 50.9 0.3 C3 A:PYV300 4.1 50.9 0.3 C5 A:PYV300 4.1 47.9 0.3 C5 A:PYV300 4.1 47.9 0.3 C2 A:PYV300 4.1 50.7 0.1 CG2 A:VAL166 4.2 22.3 1.0 CA A:VAL166 4.2 20.5 1.0 C2 A:PYV300 4.3 50.6 0.1 C9 A:PYV300 4.3 52.0 0.3 C9 A:PYV300 4.3 52.0 0.3 CG1 A:VAL166 4.4 21.5 1.0 CD1 A:LEU121 4.4 43.0 1.0 CB A:VAL166 4.5 19.8 1.0 C4 A:PYV300 4.6 49.2 0.3 C4 A:PYV300 4.6 49.2 0.3 C15 A:PYV300 4.7 51.5 0.1 C15 A:PYV300 4.7 51.6 0.1 O A:PHE165 4.9 22.4 1.0 C4 A:PYV300 4.9 49.5 0.1 N A:VAL166 4.9 19.1 1.0 C10 A:PYV300 4.9 51.5 0.1 O A:VAL166 4.9 20.1 1.0 CE1 A:PHE165 4.9 30.0 1.0 CG A:PHE165 5.0 28.1 1.0 C3 A:PYV300 5.0 50.0 0.1 C10 A:PYV300 5.0 51.3 0.1 C4 A:PYV300 5.0 49.6 0.1

Bromine binding site 2 out of 6 in the X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br300 b:50.0 occ:0.15 BR A:PYV300 0.0 50.0 0.1 C15 A:PYV300 1.5 51.5 0.3 C15 A:PYV300 1.5 51.5 0.3 C14 A:PYV300 1.8 52.3 0.3 C14 A:PYV300 1.8 52.3 0.3 C1 A:PYV300 1.9 50.9 0.1 C1 A:PYV300 2.0 50.9 0.1 BR A:PYV300 2.6 33.6 0.3 C1 A:PYV300 2.8 49.6 0.3 C1 A:PYV300 2.8 49.6 0.3 C2 A:PYV300 2.9 50.7 0.1 C6 A:PYV300 2.9 48.9 0.1 C16 A:PYV300 2.9 50.6 0.3 C16 A:PYV300 2.9 50.6 0.3 C6 A:PYV300 2.9 48.8 0.1 C2 A:PYV300 2.9 50.6 0.1 C10 A:PYV300 3.1 51.5 0.1 C10 A:PYV300 3.1 51.3 0.1 CD1 A:LEU121 3.1 43.0 1.0 C6 A:PYV300 3.2 47.7 0.3 C6 A:PYV300 3.2 47.7 0.3 C13 A:PYV300 3.2 52.5 0.3 C13 A:PYV300 3.2 52.5 0.3 C2 A:PYV300 3.7 51.6 0.3 C2 A:PYV300 3.7 51.6 0.3 CG2 A:VAL166 3.9 22.3 1.0 C12 A:PYV300 3.9 50.4 0.3 C12 A:PYV300 3.9 50.4 0.3 N2 A:PYV300 4.0 52.0 0.3 N2 A:PYV300 4.0 52.0 0.3 C10 A:PYV300 4.1 51.8 0.3 C10 A:PYV300 4.1 51.8 0.3 C5 A:PYV300 4.2 47.9 0.3 C5 A:PYV300 4.2 47.9 0.3 C3 A:PYV300 4.2 50.0 0.1 C5 A:PYV300 4.2 48.1 0.1 CB A:LEU121 4.2 35.1 1.0 C5 A:PYV300 4.2 48.1 0.1 C3 A:PYV300 4.2 49.9 0.1 CD1 A:TYR124 4.2 26.1 1.0 CG A:LEU121 4.3 39.5 1.0 CG1 A:VAL166 4.3 21.5 1.0 CE1 A:TYR124 4.4 27.8 1.0 C9 A:PYV300 4.4 51.5 0.1 C9 A:PYV300 4.5 51.5 0.1 C14 A:PYV300 4.5 51.7 0.1 C3 A:PYV300 4.6 50.9 0.3 C3 A:PYV300 4.6 50.9 0.3 C14 A:PYV300 4.6 51.8 0.1 C4 A:PYV300 4.7 49.5 0.1 CB A:VAL166 4.7 19.8 1.0 CE2 A:PHE165 4.7 34.1 1.0 C4 A:PYV300 4.8 49.6 0.1 C4 A:PYV300 4.8 49.2 0.3 C4 A:PYV300 4.8 49.2 0.3 C15 A:PYV300 4.8 51.5 0.1 C15 A:PYV300 4.9 51.6 0.1

Bromine binding site 3 out of 6 in the X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br300 b:43.4 occ:0.30 BR B:PYV300 0.0 43.4 0.3 C1 B:PYV300 1.9 59.6 0.3 C1 B:PYV300 2.0 59.6 0.3 C6 B:PYV300 2.5 58.5 0.1 C6 B:PYV300 2.6 58.5 0.2 BR B:PYV300 2.8 48.9 0.2 C2 B:PYV300 2.9 61.8 0.3 C6 B:PYV300 2.9 58.3 0.3 C6 B:PYV300 2.9 58.3 0.3 C1 B:PYV300 2.9 58.3 0.1 C2 B:PYV300 3.0 61.7 0.3 C1 B:PYV300 3.0 58.4 0.2 C10 B:PYV300 3.1 63.3 0.3 C10 B:PYV300 3.2 63.3 0.3 C15 B:PYV300 3.5 58.5 0.3 CG2 B:VAL169 3.5 28.3 1.0 C15 B:PYV300 3.6 58.4 0.3 CB B:VAL169 3.6 23.8 1.0 CE2 B:PHE165 3.6 38.5 1.0 C5 B:PYV300 3.7 58.5 0.1 C5 B:PYV300 3.7 58.5 0.2 CG1 B:VAL169 3.8 29.7 1.0 CG2 B:VAL166 3.9 22.2 1.0 CA B:VAL166 4.0 23.6 1.0 CD2 B:PHE165 4.1 31.3 1.0 CZ B:PHE165 4.1 35.3 1.0 CG1 B:VAL166 4.2 19.9 1.0 C3 B:PYV300 4.2 60.9 0.3 C5 B:PYV300 4.2 58.4 0.3 C14 B:PYV300 4.2 58.8 0.3 C5 B:PYV300 4.2 58.3 0.3 C14 B:PYV300 4.2 58.6 0.3 C2 B:PYV300 4.2 57.8 0.1 C3 B:PYV300 4.2 60.8 0.3 CB B:VAL166 4.3 20.2 1.0 C2 B:PYV300 4.3 57.8 0.2 C14 B:PYV300 4.3 63.5 0.2 C14 B:PYV300 4.3 63.4 0.1 C16 B:PYV300 4.4 57.5 0.3 C13 B:PYV300 4.4 62.8 0.2 C13 B:PYV300 4.4 62.8 0.1 C9 B:PYV300 4.4 64.2 0.3 C9 B:PYV300 4.5 64.0 0.3 C16 B:PYV300 4.5 57.5 0.3 CD1 B:LEU121 4.5 43.3 1.0 C4 B:PYV300 4.7 59.6 0.3 C4 B:PYV300 4.7 60.1 0.3 C4 B:PYV300 4.8 58.3 0.1 N B:VAL166 4.8 20.8 1.0 O B:VAL166 4.8 20.7 1.0 O B:PHE165 4.8 23.0 1.0 C4 B:PYV300 4.8 58.8 0.2 CG B:PHE165 5.0 30.2 1.0 C B:VAL166 5.0 20.8 1.0 CE1 B:PHE165 5.0 37.1 1.0

Bromine binding site 4 out of 6 in the X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br300 b:48.9 occ:0.20 BR B:PYV300 0.0 48.9 0.2 C15 B:PYV300 1.8 58.5 0.3 C1 B:PYV300 1.9 58.3 0.1 C15 B:PYV300 1.9 58.4 0.3 C1 B:PYV300 1.9 58.4 0.2 C14 B:PYV300 2.0 58.6 0.3 C14 B:PYV300 2.1 58.8 0.3 BR B:PYV300 2.8 43.4 0.3 C6 B:PYV300 2.9 58.5 0.1 C2 B:PYV300 2.9 57.8 0.1 C6 B:PYV300 2.9 58.5 0.2 C2 B:PYV300 2.9 57.8 0.2 C1 B:PYV300 3.0 59.6 0.3 C1 B:PYV300 3.0 59.6 0.3 C10 B:PYV300 3.1 58.4 0.1 C10 B:PYV300 3.1 58.4 0.2 C16 B:PYV300 3.2 57.5 0.3 C16 B:PYV300 3.3 57.5 0.3 C13 B:PYV300 3.3 58.9 0.3 C6 B:PYV300 3.4 58.3 0.3 CD1 B:LEU121 3.4 43.3 1.0 C6 B:PYV300 3.4 58.3 0.3 C13 B:PYV300 3.4 59.1 0.3 C2 B:PYV300 3.6 61.8 0.3 C2 B:PYV300 3.7 61.7 0.3 CG2 B:VAL166 4.0 22.2 1.0 CD1 B:TYR124 4.0 26.4 1.0 C10 B:PYV300 4.0 63.3 0.3 CB B:LEU121 4.1 34.5 1.0 C10 B:PYV300 4.1 63.3 0.3 C3 B:PYV300 4.2 57.2 0.1 C5 B:PYV300 4.2 58.5 0.1 C5 B:PYV300 4.2 58.5 0.2 C12 B:PYV300 4.2 56.9 0.3 C3 B:PYV300 4.2 57.2 0.2 N2 B:PYV300 4.2 58.4 0.3 C12 B:PYV300 4.3 56.8 0.3 N2 B:PYV300 4.3 58.4 0.3 CE1 B:TYR124 4.3 26.0 1.0 CG B:LEU121 4.3 41.6 1.0 C5 B:PYV300 4.3 58.4 0.3 C5 B:PYV300 4.4 58.3 0.3 C9 B:PYV300 4.4 58.5 0.1 CG1 B:VAL166 4.5 19.9 1.0 C9 B:PYV300 4.5 58.6 0.2 C3 B:PYV300 4.5 60.9 0.3 C3 B:PYV300 4.6 60.8 0.3 C4 B:PYV300 4.7 58.3 0.1 C15 B:PYV300 4.7 61.0 0.2 C4 B:PYV300 4.7 58.8 0.2 CG B:TYR124 4.7 22.9 1.0 C14 B:PYV300 4.7 63.5 0.2 C15 B:PYV300 4.7 61.4 0.1 C14 B:PYV300 4.8 63.4 0.1 C4 B:PYV300 4.8 59.6 0.3 CG2 B:VAL151 4.8 28.3 1.0 CB B:VAL166 4.8 20.2 1.0 C4 B:PYV300 4.9 60.1 0.3

Bromine binding site 5 out of 6 in the X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Br300 b:40.6 occ:0.30 BR C:PYV300 0.0 40.6 0.3 C1 C:PYV300 1.8 68.2 0.3 C1 C:PYV300 1.9 68.4 0.3 BR C:PYV300 2.5 47.4 0.1 C2 C:PYV300 2.7 70.1 0.3 C6 C:PYV300 2.7 67.7 0.1 C6 C:PYV300 2.8 67.3 0.3 C6 C:PYV300 2.8 67.6 0.1 C6 C:PYV300 2.8 67.3 0.3 C2 C:PYV300 2.9 70.4 0.3 C1 C:PYV300 2.9 68.8 0.1 C1 C:PYV300 2.9 69.0 0.1 C10 C:PYV300 2.9 72.0 0.3 C10 C:PYV300 3.1 72.1 0.3 CE2 C:PHE165 3.5 39.3 1.0 C15 C:PYV300 3.5 69.5 0.3 CB C:VAL169 3.6 32.4 1.0 CG2 C:VAL169 3.6 31.6 1.0 C15 C:PYV300 3.6 69.4 0.3 CG1 C:VAL169 3.9 33.4 1.0 CA C:VAL166 3.9 28.9 1.0 C5 C:PYV300 3.9 67.0 0.1 CD2 C:PHE165 4.0 34.2 1.0 C5 C:PYV300 4.0 66.9 0.1 C3 C:PYV300 4.0 69.5 0.3 CZ C:PHE165 4.0 36.8 1.0 C5 C:PYV300 4.0 66.8 0.3 CG2 C:VAL166 4.1 27.9 1.0 C5 C:PYV300 4.1 66.7 0.3 C2 C:PYV300 4.2 68.5 0.1 C16 C:PYV300 4.2 68.3 0.3 C3 C:PYV300 4.2 69.3 0.3 C2 C:PYV300 4.2 68.6 0.1 C9 C:PYV300 4.3 72.3 0.3 CB C:VAL166 4.3 23.0 1.0 CG1 C:VAL166 4.3 29.1 1.0 C16 C:PYV300 4.4 68.1 0.3 C14 C:PYV300 4.4 72.4 0.1 CD1 C:LEU121 4.4 53.7 1.0 C14 C:PYV300 4.5 69.8 0.3 C14 C:PYV300 4.5 72.5 0.1 C9 C:PYV300 4.5 72.2 0.3 C13 C:PYV300 4.5 71.9 0.1 C13 C:PYV300 4.5 71.9 0.1 C14 C:PYV300 4.5 69.8 0.3 C4 C:PYV300 4.5 67.7 0.3 N C:VAL166 4.6 27.6 1.0 O C:VAL166 4.6 27.0 1.0 O C:PHE165 4.6 25.8 1.0 C4 C:PYV300 4.7 67.9 0.3 C C:VAL166 4.8 29.1 1.0 CG C:PHE165 4.8 33.7 1.0 C C:PHE165 4.9 26.9 1.0 O1 C:GOL192 4.9 78.1 0.5 C10 C:PYV300 4.9 69.4 0.1 CE1 C:PHE165 4.9 37.2 1.0 C4 C:PYV300 5.0 67.8 0.1 C10 C:PYV300 5.0 69.5 0.1 C4 C:PYV300 5.0 67.8 0.1

Bromine binding site 6 out of 6 in the X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of X-Ray Crystal Structure of the PYL2-Pyrabactin A Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Br300 b:47.4 occ:0.15 BR C:PYV300 0.0 47.4 0.1 C15 C:PYV300 1.8 69.5 0.3 C15 C:PYV300 1.8 69.4 0.3 C1 C:PYV300 1.8 69.0 0.1 C1 C:PYV300 1.9 68.8 0.1 BR C:PYV300 2.5 40.6 0.3 C14 C:PYV300 2.6 69.8 0.3 C1 C:PYV300 2.6 68.2 0.3 C14 C:PYV300 2.6 69.8 0.3 C1 C:PYV300 2.7 68.4 0.3 C6 C:PYV300 2.8 67.7 0.1 C2 C:PYV300 2.9 68.6 0.1 C2 C:PYV300 2.9 68.5 0.1 C6 C:PYV300 2.9 67.6 0.1 C16 C:PYV300 2.9 68.3 0.3 C6 C:PYV300 2.9 67.3 0.3 C6 C:PYV300 2.9 67.3 0.3 C16 C:PYV300 3.0 68.1 0.3 C10 C:PYV300 3.1 69.4 0.1 CD1 C:LEU121 3.1 53.7 1.0 C10 C:PYV300 3.1 69.5 0.1 C2 C:PYV300 3.5 70.1 0.3 CG2 C:VAL166 3.6 27.9 1.0 C2 C:PYV300 3.6 70.4 0.3 C13 C:PYV300 3.9 70.0 0.3 C13 C:PYV300 3.9 70.0 0.3 C5 C:PYV300 3.9 66.8 0.3 C5 C:PYV300 4.0 66.7 0.3 C10 C:PYV300 4.1 72.0 0.3 C5 C:PYV300 4.1 67.0 0.1 C12 C:PYV300 4.1 67.5 0.3 C3 C:PYV300 4.1 67.6 0.1 C5 C:PYV300 4.2 66.9 0.1 C3 C:PYV300 4.2 67.5 0.1 C10 C:PYV300 4.2 72.1 0.3 C12 C:PYV300 4.2 67.4 0.3 CG1 C:VAL166 4.2 29.1 1.0 CD1 C:TYR124 4.2 35.7 1.0 CG C:LEU121 4.3 50.9 1.0 CB C:LEU121 4.3 43.7 1.0 C3 C:PYV300 4.4 69.5 0.3 CE1 C:TYR124 4.4 30.9 1.0 CB C:VAL166 4.4 23.0 1.0 C9 C:PYV300 4.4 69.5 0.1 N2 C:PYV300 4.5 68.8 0.3 C9 C:PYV300 4.5 69.6 0.1 N2 C:PYV300 4.5 68.8 0.3 C3 C:PYV300 4.6 69.3 0.3 C4 C:PYV300 4.6 67.7 0.3 CE2 C:PHE165 4.6 39.3 1.0 C4 C:PYV300 4.6 67.8 0.1 C4 C:PYV300 4.7 67.8 0.1 C4 C:PYV300 4.7 67.9 0.3 CA C:VAL166 4.9 28.9 1.0 CD2 C:PHE165 4.9 34.2 1.0

F.C.Peterson, E.S.Burgie, S.Y.Park, D.R.Jensen, J.J.Weiner, C.A.Bingman, C.E.Chang, S.R.Cutler, G.N.Phillips, B.F.Volkman. Structural Basis For Selective Activation of Aba Receptors. Nat.Struct.Mol.Biol. V. 17 1109 2010.
ISSN: ISSN 1545-9993
PubMed: 20729860
DOI: 10.1038/NSMB.1898