Fluorine in PDB 1x7b: Crystal Structure of Estrogen Receptor Beta Complexed with Erb-041

The structure of Crystal Structure of Estrogen Receptor Beta Complexed with Erb-041, PDB code: 1x7b was solved by E.S.Manas, R.J.Unwalla, Z.B.Xu, M.S.Malamas, C.P.Miller, H.A.Harris, C.Hsiao, T.Akopian, W.T.Hum, K.Malakian, S.Wolfrom, A.Bapat, R.A.Bhat, M.L.Stahl, W.S.Somers, J.C.Alvarez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.96 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.181, 87.981, 99.918, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 26.6

The binding sites of Fluorine atom in the Crystal Structure of Estrogen Receptor Beta Complexed with Erb-041 (pdb code 1x7b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Estrogen Receptor Beta Complexed with Erb-041, PDB code: 1x7b:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Estrogen Receptor Beta Complexed with Erb-041


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Estrogen Receptor Beta Complexed with Erb-041 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:24.3 occ:1.00 F22 A:041201 0.0 24.3 1.0 C16 A:041201 1.3 22.7 1.0 C15 A:041201 2.4 22.0 1.0 C17 A:041201 2.4 22.4 1.0 O23 A:041201 2.8 21.5 1.0 O A:LEU339 2.9 18.8 1.0 C A:LEU339 3.2 19.2 1.0 CB A:LEU343 3.3 23.9 1.0 N A:MET340 3.5 18.9 1.0 CA A:MET340 3.5 19.6 1.0 CD2 A:LEU343 3.6 23.9 1.0 C12 A:041201 3.7 22.7 1.0 C14 A:041201 3.7 22.1 1.0 CB A:LEU339 3.8 18.4 1.0 CG A:MET340 3.9 20.9 1.0 CG A:LEU343 4.0 25.5 1.0 CA A:LEU339 4.1 18.1 1.0 C13 A:041201 4.2 22.1 1.0 CB A:MET340 4.3 19.4 1.0 CD2 A:PHE356 4.3 20.8 1.0 O A:HOH13 4.4 16.5 1.0 CA A:LEU343 4.4 24.2 1.0 CE2 A:PHE356 4.5 20.8 1.0 N A:LEU343 4.5 23.7 1.0 NH2 A:ARG346 4.5 21.8 1.0 C A:MET340 4.6 19.8 1.0 CD1 A:LEU343 4.7 26.6 1.0 O A:MET340 4.9 19.5 1.0 C10 A:041201 4.9 22.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Estrogen Receptor Beta Complexed with Erb-041


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Estrogen Receptor Beta Complexed with Erb-041 within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:24.9 occ:1.00 F22 B:041202 0.0 24.9 1.0 C16 B:041202 1.3 25.8 1.0 C15 B:041202 2.4 25.2 1.0 C17 B:041202 2.4 25.7 1.0 O23 B:041202 2.8 28.2 1.0 O B:LEU339 2.8 19.4 1.0 C B:LEU339 3.1 19.0 1.0 CB B:LEU343 3.2 27.5 1.0 N B:MET340 3.3 18.9 1.0 CA B:MET340 3.3 20.8 1.0 CD2 B:LEU343 3.7 26.7 1.0 C14 B:041202 3.7 25.7 1.0 C12 B:041202 3.7 25.0 1.0 CB B:LEU339 3.8 17.3 1.0 CG B:MET340 3.9 22.6 1.0 CG B:LEU343 4.0 28.0 1.0 CA B:LEU339 4.0 18.3 1.0 O B:HOH1 4.2 13.9 1.0 CB B:MET340 4.2 21.6 1.0 C13 B:041202 4.2 25.2 1.0 CA B:LEU343 4.3 28.1 1.0 N B:LEU343 4.4 26.9 1.0 C B:MET340 4.4 21.2 1.0 CD1 B:LEU343 4.6 26.6 1.0 NH2 B:ARG346 4.6 23.9 1.0 O B:MET340 4.8 21.9 1.0 CD2 B:PHE356 4.8 28.8 1.0 CE2 B:PHE356 4.8 29.7 1.0 C10 B:041202 4.9 25.2 1.0

E.S.Manas, R.J.Unwalla, Z.B.Xu, M.S.Malamas, C.P.Miller, H.A.Harris, C.Hsiao, T.Akopian, W.T.Hum, K.Malakian, S.Wolfrom, A.Bapat, R.A.Bhat, M.L.Stahl, W.S.Somers, J.C.Alvarez. Structure-Based Design of Estrogen Receptor-Beta Selective Ligands J.Am.Chem.Soc. V. 126 15106 2004.
ISSN: ISSN 0002-7863
PubMed: 15548008
DOI: 10.1021/JA047633O