Bromine in PDB 3neg: Pyrabactin-Bound PYL1 Structure in the Open and Close Forms

All present enzymatic activity of Pyrabactin-Bound PYL1 Structure in the Open and Close Forms:
3.1.3.16;

The structure of Pyrabactin-Bound PYL1 Structure in the Open and Close Forms, PDB code: 3neg was solved by N.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.50 / 2.80
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	130.230, 130.230, 88.250, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 24.2

The binding sites of Bromine atom in the Pyrabactin-Bound PYL1 Structure in the Open and Close Forms (pdb code 3neg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Pyrabactin-Bound PYL1 Structure in the Open and Close Forms, PDB code: 3neg:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Pyrabactin-Bound PYL1 Structure in the Open and Close Forms


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pyrabactin-Bound PYL1 Structure in the Open and Close Forms within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:0.9 occ:0.84 BR A:PYV201 0.0 0.9 0.8 C1 A:PYV201 1.9 45.3 0.8 C6 A:PYV201 2.9 44.8 0.8 C2 A:PYV201 2.9 50.6 0.8 C10 A:PYV201 3.2 56.4 0.8 CZ A:PHE168 3.8 65.2 1.0 CG2 A:VAL172 4.1 52.9 1.0 C5 A:PYV201 4.2 47.3 0.8 CE1 A:PHE168 4.2 64.0 1.0 C3 A:PYV201 4.3 50.6 0.8 CB A:ALA95 4.5 73.1 1.0 C9 A:PYV201 4.6 59.0 0.8 C4 A:PYV201 4.7 48.0 0.8 CD1 A:LEU93 4.8 64.1 1.0 CE2 A:PHE168 4.9 64.8 1.0 CG A:PRO94 5.0 75.6 1.0

Bromine binding site 2 out of 3 in the Pyrabactin-Bound PYL1 Structure in the Open and Close Forms


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Pyrabactin-Bound PYL1 Structure in the Open and Close Forms within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:0.7 occ:0.78 BR B:PYV201 0.0 0.7 0.8 C1 B:PYV201 1.9 0.7 0.8 C6 B:PYV201 2.9 1.0 0.8 C2 B:PYV201 2.9 0.4 0.8 C10 B:PYV201 3.2 0.2 0.8 CZ B:PHE168 3.7 89.3 1.0 CG1 B:VAL89 3.8 97.8 1.0 C5 B:PYV201 4.2 99.9 0.8 C3 B:PYV201 4.3 0.0 0.8 CE2 B:PHE168 4.3 86.5 1.0 C9 B:PYV201 4.6 0.3 0.8 CE1 B:PHE168 4.7 89.6 1.0 CB B:SER91 4.7 0.5 1.0 C4 B:PYV201 4.7 0.5 0.8

Bromine binding site 3 out of 3 in the Pyrabactin-Bound PYL1 Structure in the Open and Close Forms


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Pyrabactin-Bound PYL1 Structure in the Open and Close Forms within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:83.1 occ:0.41 O A:PRO94 3.1 84.2 1.0 N A:ARG122 3.1 72.3 1.0 CB A:ALA95 3.7 73.1 1.0 CB A:HIS121 3.7 76.1 1.0 CA A:HIS121 3.9 78.4 1.0 C A:PRO94 3.9 78.5 1.0 CA A:ARG122 4.0 76.8 1.0 C A:HIS121 4.0 76.9 1.0 CB A:ARG122 4.0 82.1 1.0 CZ A:PHE168 4.1 65.2 1.0 CE2 A:PHE168 4.1 64.8 1.0 CA A:ALA95 4.3 77.6 1.0 C A:ARG122 4.4 78.8 1.0 N A:ALA95 4.4 76.0 1.0 CB A:PRO94 4.5 77.6 1.0 C10 A:PYV201 4.5 56.4 0.8 C9 A:PYV201 4.6 59.0 0.8 O A:ARG122 4.7 81.7 1.0 CG A:PRO94 4.8 75.6 1.0 CG A:ARG122 4.8 94.7 1.0 N A:LEU123 4.8 76.0 1.0 CA A:PRO94 4.9 78.3 1.0 CG A:HIS121 5.0 78.9 1.0

Q.Hao, P.Yin, C.Yan, X.Yuan, W.Li, Z.Zhang, L.Liu, J.Wang, N.Yan. Functional Mechanism of the Aba Agonist Pyrabactin J.Biol.Chem. V. 285 28946 2010.
ISSN: ISSN 0021-9258
PubMed: 20554531
DOI: 10.1074/JBC.M110.149005