Bromine in PDB 1zaf: Crystal Structure of Estrogen Receptor Beta Complexed with 3-Bromo-6-Hydroxy-2-(4-Hydroxy-Phenyl)-Inden-1-One

All present enzymatic activity of Crystal Structure of Estrogen Receptor Beta Complexed with 3-Bromo-6-Hydroxy-2-(4-Hydroxy-Phenyl)-Inden-1-One:
2.3.1.48;

The structure of Crystal Structure of Estrogen Receptor Beta Complexed with 3-Bromo-6-Hydroxy-2-(4-Hydroxy-Phenyl)-Inden-1-One, PDB code: 1zaf was solved by R.E.Mcdevitt, M.S.Malamas, E.S.Manas, R.J.Unwalla, Z.B.Xu, C.P.Miller, H.A.Harris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.91 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.281, 89.213, 99.334, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 28.6

The binding sites of Bromine atom in the Crystal Structure of Estrogen Receptor Beta Complexed with 3-Bromo-6-Hydroxy-2-(4-Hydroxy-Phenyl)-Inden-1-One (pdb code 1zaf). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Estrogen Receptor Beta Complexed with 3-Bromo-6-Hydroxy-2-(4-Hydroxy-Phenyl)-Inden-1-One, PDB code: 1zaf:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Estrogen Receptor Beta Complexed with 3-Bromo-6-Hydroxy-2-(4-Hydroxy-Phenyl)-Inden-1-One


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 Estrogen Receptor Beta Complexed with 3-Bromo-6-Hydroxy-2-(4-Hydroxy-Phenyl)-Inden-1-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:30.2 occ:1.00 BR29 A:789201 0.0 30.2 1.0 C12 A:789201 1.9 22.6 1.0 C4 A:789201 3.0 23.4 1.0 C11 A:789201 3.0 21.8 1.0 C5 A:789201 3.4 24.0 1.0 C15 A:789201 3.5 20.0 1.0 CD1 A:LEU380 3.6 22.2 1.0 C13 A:789201 3.6 20.6 1.0 CE2 A:PHE356 3.8 18.1 1.0 CZ A:PHE356 4.0 18.0 1.0 C3 A:789201 4.2 22.9 1.0 C10 A:789201 4.2 21.9 1.0 CG2 A:ILE376 4.2 27.4 1.0 CE1 A:PHE377 4.4 21.2 1.0 C16 A:789201 4.7 19.6 1.0 CD2 A:LEU343 4.7 16.1 1.0 CG A:MET340 4.8 12.8 1.0 C6 A:789201 4.8 25.1 1.0 C19 A:789201 4.9 19.7 1.0 CD1 A:PHE377 4.9 21.2 1.0 CG A:LEU380 4.9 22.1 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Estrogen Receptor Beta Complexed with 3-Bromo-6-Hydroxy-2-(4-Hydroxy-Phenyl)-Inden-1-One


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 Estrogen Receptor Beta Complexed with 3-Bromo-6-Hydroxy-2-(4-Hydroxy-Phenyl)-Inden-1-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Br202 b:28.2 occ:1.00 BR29 B:789202 0.0 28.2 1.0 C12 B:789202 1.9 22.3 1.0 C4 B:789202 3.0 22.7 1.0 C11 B:789202 3.0 21.3 1.0 C5 B:789202 3.4 23.2 1.0 C15 B:789202 3.5 20.0 1.0 CD1 B:LEU380 3.5 26.9 1.0 C13 B:789202 3.6 20.1 1.0 CE2 B:PHE356 3.8 19.9 1.0 CZ B:PHE356 3.9 20.3 1.0 CD2 B:LEU343 4.1 17.8 1.0 C3 B:789202 4.2 21.7 1.0 C10 B:789202 4.2 21.3 1.0 CG2 B:ILE376 4.3 26.1 1.0 CE1 B:PHE377 4.5 22.6 1.0 CG B:MET340 4.6 17.9 1.0 C16 B:789202 4.7 18.9 1.0 C19 B:789202 4.8 19.2 1.0 CD1 B:PHE377 4.8 23.4 1.0 C6 B:789202 4.9 22.8 1.0 CG B:LEU380 5.0 27.3 1.0 SD B:MET340 5.0 21.1 1.0

R.E.Mcdevitt, M.S.Malamas, E.S.Manas, R.J.Unwalla, Z.B.Xu, C.P.Miller, H.A.Harris. Estrogen Receptor Ligands: Design and Synthesis of New 2-Arylindene-1-Ones Bioorg.Med.Chem.Lett. V. 15 3137 2005.
ISSN: ISSN 0960-894X
PubMed: 15876535
DOI: 10.1016/J.BMCL.2005.04.013