Fluorine in PDB 2qzo: Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916, PDB code: 2qzo was solved by J.B.Bruning, G.Gil, J.Nowak, J.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	9.91 / 1.72
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.806, 82.029, 58.517, 90.00, 109.04, 90.00
R / Rfree (%)	17.8 / 22.1

The binding sites of Fluorine atom in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916 (pdb code 2qzo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916, PDB code: 2qzo:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916


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 the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:46.9 occ:1.00 FAE A:KN11 0.0 46.9 1.0 CAX A:KN11 1.3 43.1 1.0 FAD A:KN11 2.1 48.9 1.0 FAF A:KN11 2.3 49.4 1.0 CAT A:KN11 2.3 41.4 1.0 O A:GLY521 3.0 17.6 1.0 CAV A:KN11 3.1 40.2 1.0 CA A:GLY521 3.1 17.5 1.0 CAJ A:KN11 3.2 40.8 1.0 C A:GLY521 3.3 17.9 1.0 CAN A:KN11 3.3 40.4 1.0 NAW A:KN11 3.5 39.8 1.0 CD2 A:LEU384 4.1 15.1 1.0 CAG A:KN11 4.2 42.3 1.0 CAU A:KN11 4.3 38.2 1.0 CB A:HIS524 4.3 24.8 0.5 CB A:HIS524 4.3 24.6 0.5 CAH A:KN11 4.4 40.8 1.0 CE A:MET421 4.5 47.7 1.0 N A:MET522 4.5 18.5 1.0 N A:GLY521 4.5 16.0 1.0 NAO A:KN11 4.6 39.2 1.0 CD1 A:ILE424 4.7 25.0 1.0 N A:LEU525 4.8 25.1 1.0 CE A:MET388 4.8 17.1 1.0 CD1 A:LEU384 4.9 15.5 1.0 CAL A:KN11 4.9 40.1 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916


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 the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:49.4 occ:1.00 FAF A:KN11 0.0 49.4 1.0 CAX A:KN11 1.3 43.1 1.0 FAD A:KN11 1.9 48.9 1.0 FAE A:KN11 2.3 46.9 1.0 CAT A:KN11 2.5 41.4 1.0 CAJ A:KN11 3.0 40.8 1.0 CE A:MET343 3.1 40.9 1.0 ND1 A:HIS524 3.2 27.2 0.5 CB A:HIS524 3.5 24.8 0.5 CB A:HIS524 3.5 24.6 0.5 CG A:HIS524 3.7 25.4 0.5 CAV A:KN11 3.7 40.2 1.0 CE A:MET421 3.8 47.7 1.0 O A:GLY521 3.9 17.6 1.0 SD A:MET421 4.0 49.5 1.0 N A:LEU525 4.2 25.1 1.0 CE1 A:HIS524 4.2 26.2 0.5 CAH A:KN11 4.3 40.8 1.0 C A:HIS524 4.4 24.8 1.0 CAN A:KN11 4.4 40.4 1.0 NAW A:KN11 4.4 39.8 1.0 SD A:MET528 4.5 40.1 1.0 CG A:HIS524 4.5 24.8 0.5 CA A:HIS524 4.6 24.5 0.5 CA A:HIS524 4.6 24.6 0.5 CAG A:KN11 4.6 42.3 1.0 CA A:LEU525 4.6 26.6 1.0 SD A:MET343 4.7 42.7 1.0 C A:GLY521 4.7 17.9 1.0 CA A:GLY521 4.8 17.5 1.0 CB A:LEU525 4.9 27.1 1.0 CD2 A:HIS524 4.9 25.9 0.5 CAU A:KN11 4.9 38.2 1.0 O A:HIS524 4.9 24.1 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:48.9 occ:1.00 FAD A:KN11 0.0 48.9 1.0 CAX A:KN11 1.3 43.1 1.0 FAF A:KN11 1.9 49.4 1.0 FAE A:KN11 2.1 46.9 1.0 CAT A:KN11 2.3 41.4 1.0 CAN A:KN11 2.6 40.4 1.0 CAG A:KN11 2.7 42.3 1.0 CAV A:KN11 2.8 40.2 1.0 NAW A:KN11 3.0 39.8 1.0 CE A:MET421 3.1 47.7 1.0 SD A:MET421 3.3 49.5 1.0 CAJ A:KN11 3.4 40.8 1.0 CE A:MET343 3.7 40.9 1.0 CAA A:KN11 4.0 44.9 1.0 CAU A:KN11 4.2 38.2 1.0 NAO A:KN11 4.2 39.2 1.0 ND1 A:HIS524 4.3 27.2 0.5 CB A:HIS524 4.5 24.8 0.5 CB A:HIS524 4.5 24.6 0.5 CD1 A:ILE424 4.6 25.0 1.0 CG A:HIS524 4.6 25.4 0.5 CAH A:KN11 4.6 40.8 1.0 CG A:MET421 4.6 40.5 1.0 CA A:GLY521 4.7 17.5 1.0 O A:GLY521 4.7 17.6 1.0 CAS A:KN11 4.8 37.0 1.0 SD A:MET343 4.9 42.7 1.0 CAL A:KN11 4.9 40.1 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:31.9 occ:1.00 FAE B:KN11 0.0 31.9 1.0 CAX B:KN11 1.4 28.1 1.0 FAD B:KN11 2.1 32.9 1.0 FAF B:KN11 2.2 31.3 1.0 CAT B:KN11 2.3 26.8 1.0 CAV B:KN11 3.0 23.7 1.0 CAN B:KN11 3.1 27.1 1.0 CA B:GLY521 3.1 13.7 1.0 O B:GLY521 3.2 13.6 1.0 NAW B:KN11 3.3 27.0 1.0 CAJ B:KN11 3.4 27.8 1.0 C B:GLY521 3.4 13.7 1.0 CAG B:KN11 3.8 30.1 1.0 CD2 B:LEU384 4.1 12.1 1.0 CAU B:KN11 4.3 23.2 1.0 NAO B:KN11 4.5 25.8 1.0 N B:GLY521 4.5 12.8 1.0 ND1 B:HIS524 4.5 21.9 1.0 CE B:MET388 4.5 15.7 1.0 CAH B:KN11 4.6 28.7 1.0 N B:MET522 4.6 14.0 1.0 CB B:HIS524 4.7 14.8 1.0 CD1 B:ILE424 4.7 23.6 1.0 N B:LEU525 4.9 15.2 1.0 CAL B:KN11 4.9 25.1 1.0 CD1 B:LEU384 4.9 13.2 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:31.3 occ:1.00 FAF B:KN11 0.0 31.3 1.0 CAX B:KN11 1.3 28.1 1.0 FAD B:KN11 2.2 32.9 1.0 FAE B:KN11 2.2 31.9 1.0 CAT B:KN11 2.4 26.8 1.0 CAG B:KN11 3.0 30.1 1.0 CAN B:KN11 3.1 27.1 1.0 CAV B:KN11 3.1 23.7 1.0 ND1 B:HIS524 3.3 21.9 1.0 NAW B:KN11 3.5 27.0 1.0 CAJ B:KN11 3.5 27.8 1.0 SD B:MET421 4.0 27.8 1.0 CE1 B:HIS524 4.0 21.2 1.0 CG B:MET421 4.1 26.9 1.0 CAA B:KN11 4.3 29.8 1.0 CG B:HIS524 4.3 17.7 1.0 CE B:MET343 4.3 23.6 1.0 SD B:MET343 4.4 21.5 1.0 CAU B:KN11 4.5 23.2 1.0 CB B:HIS524 4.6 14.8 1.0 NAO B:KN11 4.7 25.8 1.0 O B:GLY521 4.7 13.6 1.0 CAH B:KN11 4.7 28.7 1.0 CD1 B:LEU346 4.7 22.9 1.0 CA B:GLY521 4.9 13.7 1.0 CD1 B:ILE424 4.9 23.6 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with Way-169916 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:32.9 occ:1.00 FAD B:KN11 0.0 32.9 1.0 CAX B:KN11 1.3 28.1 1.0 FAE B:KN11 2.1 31.9 1.0 FAF B:KN11 2.2 31.3 1.0 CAT B:KN11 2.4 26.8 1.0 CAJ B:KN11 2.7 27.8 1.0 O B:GLY521 3.3 13.6 1.0 ND1 B:HIS524 3.4 21.9 1.0 N B:LEU525 3.6 15.2 1.0 CB B:LEU525 3.6 16.2 1.0 CAV B:KN11 3.7 23.7 1.0 CA B:LEU525 3.7 15.8 1.0 CE B:MET343 4.0 23.6 1.0 CAH B:KN11 4.1 28.7 1.0 CD1 B:LEU525 4.1 19.9 1.0 C B:GLY521 4.2 13.7 1.0 CB B:HIS524 4.2 14.8 1.0 C B:HIS524 4.3 14.1 1.0 CG B:HIS524 4.3 17.7 1.0 CG B:LEU525 4.4 18.2 1.0 CE1 B:HIS524 4.4 21.2 1.0 CA B:GLY521 4.5 13.7 1.0 NAW B:KN11 4.5 27.0 1.0 CAN B:KN11 4.6 27.1 1.0 SD B:MET343 4.7 21.5 1.0 CAU B:KN11 4.8 23.2 1.0 CA B:HIS524 4.8 14.9 1.0 CD2 B:LEU525 4.9 17.7 1.0 O B:HIS524 4.9 14.6 1.0 CAL B:KN11 4.9 25.1 1.0 CAG B:KN11 4.9 30.1 1.0

J.B.Bruning, A.A.Parent, G.Gil, M.Zhao, J.Nowak, M.C.Pace, C.L.Smith, P.V.Afonine, P.D.Adams, J.A.Katzenellenbogen, K.W.Nettles. Coupling of Receptor Conformation and Ligand Orientation Determine Graded Activity. Nat.Chem.Biol. V. 6 837 2010.
ISSN: ISSN 1552-4450
PubMed: 20924370
DOI: 10.1038/NCHEMBIO.451