Bromine in PDB 3nmh: Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin

The structure of Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin, PDB code: 3nmh was solved by X.E.Zhou, K.Melcher, L.-M.Ng, F.-F.Soon, Y.Xu, K.M.Suino-Powell, A.Kovach, J.Li, E.-L.Yong, H.E.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.51 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	62.268, 105.074, 185.076, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.5

The binding sites of Bromine atom in the Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin (pdb code 3nmh). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin, PDB code: 3nmh:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br900 b:73.1 occ:1.00 BR A:PYV900 0.0 73.1 1.0 C1 A:PYV900 1.5 74.8 1.0 C6 A:PYV900 2.5 75.2 1.0 C2 A:PYV900 2.5 74.4 1.0 C10 A:PYV900 2.9 75.0 1.0 CG2 A:VAL166 3.5 24.4 1.0 C5 A:PYV900 3.8 75.5 1.0 CE2 A:PHE165 3.9 36.8 1.0 CG1 A:VAL166 3.9 22.5 1.0 CD1 A:LEU121 3.9 47.5 1.0 C3 A:PYV900 3.9 74.9 1.0 CB A:VAL166 4.0 24.8 1.0 CA A:VAL166 4.1 24.0 1.0 CB A:VAL169 4.2 22.6 1.0 CG2 A:VAL169 4.2 24.3 1.0 C9 A:PYV900 4.3 74.3 1.0 CD2 A:PHE165 4.3 33.9 1.0 C4 A:PYV900 4.4 75.4 1.0 CG1 A:VAL169 4.4 25.5 1.0 CZ A:PHE165 4.6 36.7 1.0 N A:VAL166 4.9 26.0 1.0 O A:VAL166 4.9 23.1 1.0 CE1 A:TYR124 4.9 27.3 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin within 5.0Å range: probe atom residue distance (Å) B Occ B:Br900 b:47.8 occ:1.00 BR B:PYV900 0.0 47.8 1.0 C1 B:PYV900 1.5 64.3 1.0 C6 B:PYV900 2.5 67.2 1.0 C2 B:PYV900 2.6 67.1 1.0 C10 B:PYV900 3.0 69.2 1.0 CE2 B:PHE165 3.6 33.2 1.0 C5 B:PYV900 3.8 69.2 1.0 CB B:VAL169 4.0 24.0 1.0 C3 B:PYV900 4.0 69.3 1.0 CG2 B:VAL169 4.0 25.1 1.0 CZ B:PHE165 4.1 32.3 1.0 CA B:VAL166 4.2 22.9 1.0 CD1 B:LEU121 4.2 49.5 1.0 CG1 B:VAL166 4.2 23.1 1.0 CD2 B:PHE165 4.2 31.9 1.0 CG1 B:VAL169 4.3 25.6 1.0 CG2 B:VAL166 4.3 24.8 1.0 C14 B:PYV900 4.3 73.8 1.0 C9 B:PYV900 4.4 68.3 1.0 C4 B:PYV900 4.5 69.0 1.0 CB B:VAL166 4.5 22.5 1.0 O B:HOH260 4.5 57.0 1.0 C15 B:PYV900 4.8 74.1 1.0 O B:VAL166 4.8 21.5 1.0 C13 B:PYV900 4.9 74.2 1.0 O B:PHE165 4.9 23.2 1.0 N B:VAL166 5.0 23.0 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the Abscisic Receptor PYL2 in Complex with Pyrabactin within 5.0Å range: probe atom residue distance (Å) B Occ C:Br900 b:46.5 occ:1.00 BR C:PYV900 0.0 46.5 1.0 C1 C:PYV900 1.5 60.8 1.0 C6 C:PYV900 2.5 63.3 1.0 C2 C:PYV900 2.6 63.4 1.0 C10 C:PYV900 3.0 65.5 1.0 CE2 C:PHE165 3.6 31.0 1.0 C5 C:PYV900 3.8 64.4 1.0 C3 C:PYV900 4.0 64.6 1.0 CB C:VAL169 4.0 26.0 1.0 CG2 C:VAL166 4.1 23.9 1.0 CG2 C:VAL169 4.1 25.7 1.0 CZ C:PHE165 4.1 31.7 1.0 CD2 C:PHE165 4.2 29.9 1.0 CD1 C:LEU121 4.2 49.9 1.0 CA C:VAL166 4.2 23.5 1.0 CG1 C:VAL169 4.2 28.1 1.0 CG1 C:VAL166 4.3 22.1 1.0 CB C:VAL166 4.4 22.7 1.0 C9 C:PYV900 4.4 65.0 1.0 C4 C:PYV900 4.4 64.1 1.0 C13 C:PYV900 4.7 65.9 1.0 C14 C:PYV900 4.7 66.4 1.0 O C:PHE165 4.9 24.0 1.0 N C:VAL166 4.9 23.9 1.0 O C:VAL166 4.9 23.3 1.0

K.Melcher, Y.Xu, L.M.Ng, X.E.Zhou, F.F.Soon, V.Chinnusamy, K.M.Suino-Powell, A.Kovach, F.S.Tham, S.R.Cutler, J.Li, E.L.Yong, J.K.Zhu, H.E.Xu. Identification and Mechanism of Aba Receptor Antagonism. Nat.Struct.Mol.Biol. V. 17 1102 2010.
ISSN: ISSN 1545-9993
PubMed: 20729862
DOI: 10.1038/NSMB.1887