Bromine in PDB 3njo: X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex

The structure of X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex, PDB code: 3njo was solved by E.S.Burgie, C.A.Bingman, G.N.Phillips Jr., F.C.Peterson, B.F.Volkman, 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)	32.05 / 2.47
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	60.307, 60.307, 527.599, 90.00, 90.00, 120.00
R / Rfree (%)	22.2 / 26.5

The structure of X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Bromine atom in the X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex (pdb code 3njo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex, PDB code: 3njo:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the X-Ray Crystal Structure of the PYR1-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 PYR1-Pyrabactin A Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br300 b:73.1 occ:0.25 BR A:PYV300 0.0 73.1 0.2 C1 A:PYV300 1.9 55.5 0.5 C2 A:PYV300 2.7 55.0 0.5 C10 A:PYV300 2.8 54.5 0.2 C10 A:PYV300 2.8 54.5 0.2 C6 A:PYV300 2.9 55.9 0.5 CD2 A:PHE61 3.5 40.2 1.0 CD1 A:LEU87 3.6 52.1 1.0 CZ A:PHE159 3.9 48.1 1.0 C3 A:PYV300 4.0 55.9 0.5 CG2 A:VAL163 4.0 39.0 1.0 CE2 A:PHE159 4.1 53.2 1.0 C5 A:PYV300 4.1 56.6 0.5 CB A:PHE61 4.1 42.5 1.0 CG A:PHE61 4.2 40.1 1.0 C9 A:PYV300 4.2 55.8 0.5 CE2 A:PHE61 4.3 35.5 1.0 O A:HOH216 4.3 22.7 0.5 CG1 A:VAL163 4.4 35.9 1.0 C4 A:PYV300 4.5 56.2 0.2 C4 A:PYV300 4.5 56.2 0.2 CG1 A:VAL83 4.6 66.7 1.0 CG A:LEU87 4.7 55.2 1.0 CB A:VAL163 4.9 35.9 1.0 O A:HIS60 4.9 45.8 1.0 CE1 A:PHE159 4.9 46.9 1.0

Bromine binding site 2 out of 3 in the X-Ray Crystal Structure of the PYR1-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 PYR1-Pyrabactin A Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Br300 b:73.2 occ:0.40 BR C:PYV300 0.0 0.4 0.0 BR C:PYV300 0.0 73.2 0.4 C1 C:PYV300 1.8 66.6 0.4 C1 C:PYV300 1.8 66.6 0.4 C2 C:PYV300 2.6 67.0 0.4 C2 C:PYV300 2.6 67.0 0.4 C10 C:PYV300 2.7 67.5 0.4 C10 C:PYV300 2.7 67.5 0.4 C6 C:PYV300 2.8 65.4 0.4 C6 C:PYV300 2.8 65.4 0.4 CD1 C:LEU87 3.2 75.7 1.0 CZ C:PHE159 3.2 56.8 1.0 C3 C:PYV300 3.9 67.0 0.4 C3 C:PYV300 3.9 67.0 0.4 CD2 C:LEU87 3.9 67.4 1.0 CE2 C:PHE159 4.0 57.8 1.0 C5 C:PYV300 4.0 64.3 0.4 C5 C:PYV300 4.0 64.3 0.4 C9 C:PYV300 4.1 69.1 0.4 C9 C:PYV300 4.1 69.2 0.4 CE1 C:PHE159 4.1 56.0 1.0 CG C:LEU87 4.1 70.2 1.0 CG1 C:VAL83 4.2 58.5 1.0 C4 C:PYV300 4.4 65.6 0.4 C4 C:PYV300 4.4 65.6 0.4 CB C:PHE61 4.6 48.3 1.0 CD2 C:PHE61 4.7 55.5 1.0 CB C:LEU87 4.7 68.8 1.0 CG2 C:VAL163 4.7 28.5 1.0 CG C:PHE61 4.8 54.4 1.0 CB C:VAL83 4.9 64.6 1.0 C7 C:PYV300 4.9 68.7 0.4 C7 C:PYV300 4.9 68.7 0.4 C8 C:PYV300 5.0 69.7 0.4 C8 C:PYV300 5.0 69.7 0.4

Bromine binding site 3 out of 3 in the X-Ray Crystal Structure of the PYR1-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 PYR1-Pyrabactin A Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Br300 b:0.4 occ:0.00 BR C:PYV300 0.0 0.4 0.0 BR C:PYV300 0.0 73.2 0.4 C1 C:PYV300 1.8 66.6 0.4 C1 C:PYV300 1.8 66.6 0.4 C2 C:PYV300 2.6 67.0 0.4 C2 C:PYV300 2.6 67.0 0.4 C10 C:PYV300 2.7 67.5 0.4 C10 C:PYV300 2.7 67.5 0.4 C6 C:PYV300 2.8 65.4 0.4 C6 C:PYV300 2.8 65.4 0.4 CD1 C:LEU87 3.2 75.7 1.0 CZ C:PHE159 3.2 56.8 1.0 C3 C:PYV300 3.9 67.0 0.4 C3 C:PYV300 3.9 67.0 0.4 CD2 C:LEU87 3.9 67.4 1.0 CE2 C:PHE159 4.0 57.8 1.0 C5 C:PYV300 4.0 64.3 0.4 C5 C:PYV300 4.0 64.3 0.4 C9 C:PYV300 4.1 69.1 0.4 C9 C:PYV300 4.1 69.2 0.4 CE1 C:PHE159 4.1 56.0 1.0 CG C:LEU87 4.1 70.2 1.0 CG1 C:VAL83 4.2 58.5 1.0 C4 C:PYV300 4.4 65.6 0.4 C4 C:PYV300 4.4 65.6 0.4 CB C:PHE61 4.6 48.3 1.0 CD2 C:PHE61 4.7 55.5 1.0 CB C:LEU87 4.7 68.8 1.0 CG2 C:VAL163 4.7 28.5 1.0 CG C:PHE61 4.8 54.4 1.0 CB C:VAL83 4.9 64.6 1.0 C7 C:PYV300 4.9 68.7 0.4 C7 C:PYV300 4.9 68.7 0.4 C8 C:PYV300 5.0 69.7 0.4 C8 C:PYV300 5.0 69.7 0.4

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