Fluorine in PDB 2qtu: Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand

The structure of Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand, PDB code: 2qtu was solved by T.I.Richardson, J.A.Dodge, Y.Wang, J.D.Durbin, V.Krishnan, B.H.Norman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.90 / 2.53
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	63.798, 63.798, 249.616, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand (pdb code 2qtu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand, PDB code: 2qtu:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:74.1 occ:1.00 F23 A:3AS1 0.0 74.1 1.0 C22 A:3AS1 1.4 71.9 1.0 F24 A:3AS1 2.3 71.4 1.0 C21 A:3AS1 2.4 71.5 1.0 C25 A:3AS1 2.4 71.8 1.0 CD1 A:ILE373 3.3 86.8 1.0 CE1 A:PHE377 3.3 73.2 1.0 CD1 A:LEU298 3.3 80.3 1.0 C17 A:3AS1 3.5 73.0 1.0 C15 A:3AS1 3.6 71.8 1.0 C19 A:3AS1 3.9 74.3 1.0 CG2 A:ILE373 4.1 87.1 1.0 CD1 A:PHE377 4.1 72.5 1.0 CZ A:PHE377 4.2 72.5 1.0 CG1 A:ILE373 4.3 87.2 1.0 C4 A:3AS1 4.4 74.5 1.0 C20 A:3AS1 4.4 75.5 1.0 O5 A:3AS1 4.6 73.5 1.0 CG A:LEU298 4.6 80.9 1.0 C6 A:3AS1 4.7 72.3 1.0 CZ A:PHE356 4.7 55.0 1.0 CB A:ILE373 4.8 87.9 1.0 CD2 A:LEU298 4.8 81.2 1.0

Fluorine binding site 2 out of 4 in the Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:71.4 occ:1.00 F24 A:3AS1 0.0 71.4 1.0 C22 A:3AS1 1.4 71.9 1.0 F23 A:3AS1 2.3 74.1 1.0 C25 A:3AS1 2.4 71.8 1.0 C21 A:3AS1 2.4 71.5 1.0 C15 A:3AS1 3.2 71.8 1.0 CE1 A:PHE377 3.3 73.2 1.0 C17 A:3AS1 3.4 73.0 1.0 CG2 A:ILE376 3.5 68.7 1.0 CD1 A:LEU380 3.5 67.8 1.0 CD1 A:PHE377 3.6 72.5 1.0 CB A:ILE376 4.3 71.5 1.0 CZ A:PHE356 4.3 55.0 1.0 C19 A:3AS1 4.6 74.3 1.0 CZ A:PHE377 4.6 72.5 1.0 C6 A:3AS1 4.6 72.3 1.0 CD1 A:ILE373 4.8 86.8 1.0 CE A:MET340 4.8 57.0 1.0 CE1 A:PHE356 4.8 51.8 1.0 CG A:LEU380 4.8 67.2 1.0 N A:PHE377 4.8 73.7 1.0 CG A:PHE377 4.9 72.7 1.0 C A:ILE376 5.0 73.9 1.0

Fluorine binding site 3 out of 4 in the Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:76.3 occ:1.00 F23 B:3AS1 0.0 76.3 1.0 C22 B:3AS1 1.4 74.3 1.0 F24 B:3AS1 2.3 74.3 1.0 C21 B:3AS1 2.4 74.2 1.0 C25 B:3AS1 2.4 73.8 1.0 CD1 B:LEU298 3.2 82.4 1.0 CD1 B:ILE373 3.3 86.3 1.0 CE1 B:PHE377 3.4 75.2 1.0 C17 B:3AS1 3.4 74.6 1.0 C15 B:3AS1 3.5 74.0 1.0 C19 B:3AS1 3.8 75.2 1.0 CG2 B:ILE373 4.1 86.1 1.0 C4 B:3AS1 4.2 75.4 1.0 CZ B:PHE377 4.2 74.9 1.0 CD1 B:PHE377 4.3 74.8 1.0 C20 B:3AS1 4.4 75.7 1.0 O5 B:3AS1 4.4 75.6 1.0 CG1 B:ILE373 4.4 86.4 1.0 CG B:LEU298 4.6 83.0 1.0 C6 B:3AS1 4.6 74.5 1.0 SD B:MET295 4.7 91.5 1.0 CZ B:PHE356 4.8 55.3 1.0 CB B:ILE373 4.8 86.9 1.0 CE B:MET295 4.8 90.4 1.0

Fluorine binding site 4 out of 4 in the Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:74.3 occ:1.00 F24 B:3AS1 0.0 74.3 1.0 C22 B:3AS1 1.4 74.3 1.0 F23 B:3AS1 2.3 76.3 1.0 C25 B:3AS1 2.4 73.8 1.0 C21 B:3AS1 2.4 74.2 1.0 CE1 B:PHE377 3.2 75.2 1.0 C15 B:3AS1 3.2 74.0 1.0 C17 B:3AS1 3.5 74.6 1.0 CD1 B:PHE377 3.5 74.8 1.0 CG2 B:ILE376 3.6 70.8 1.0 CD1 B:LEU380 3.6 63.6 1.0 CZ B:PHE356 4.2 55.3 1.0 CB B:ILE376 4.3 74.3 1.0 CZ B:PHE377 4.4 74.9 1.0 C19 B:3AS1 4.6 75.2 1.0 C6 B:3AS1 4.6 74.5 1.0 CE1 B:PHE356 4.7 51.9 1.0 CD1 B:ILE373 4.7 86.3 1.0 N B:PHE377 4.8 74.4 1.0 CG B:LEU380 4.9 62.5 1.0 CG B:PHE377 4.9 74.1 1.0 CD1 B:ILE376 4.9 76.3 1.0 CD1 B:LEU298 4.9 82.4 1.0 CE B:MET340 4.9 59.1 1.0

T.I.Richardson, J.A.Dodge, Y.Wang, J.D.Durbin, V.Krishnan, B.H.Norman. Benzopyrans As Selective Estrogen Receptor Beta Agonists (Serbas). Part 5: Combined A- and C-Ring Structure-Activity Relationship Studies. Bioorg.Med.Chem.Lett. V. 17 5563 2007.
ISSN: ISSN 0960-894X
PubMed: 17804226
DOI: 10.1016/J.BMCL.2007.08.009