Fluorine in PDB 3osa: Estrogen Receptor

The structure of Estrogen Receptor, PDB code: 3osa was solved by J.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, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.15 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.559, 58.478, 93.319, 85.88, 74.75, 62.76
R / Rfree (%)	19.6 / 24

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Estrogen Receptor (pdb code 3osa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Estrogen Receptor, PDB code: 3osa:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:42.5 occ:1.00 FAX A:KN31 0.0 42.5 1.0 CAW A:KN31 1.3 41.4 1.0 FAY A:KN31 2.2 44.6 1.0 FAZ A:KN31 2.2 39.1 1.0 CAF A:KN31 2.4 33.8 1.0 CAK A:KN31 2.7 50.4 1.0 CAL A:KN31 2.8 48.5 1.0 CAE A:KN31 3.0 34.8 1.0 NAI A:KN31 3.1 48.1 1.0 CAM A:KN31 3.2 48.8 1.0 CAO A:KN31 3.4 55.4 1.0 SD A:MET421 3.5 82.4 1.0 CAA A:KN31 3.5 39.7 1.0 CE A:MET421 3.8 76.3 1.0 CAN A:KN31 4.2 49.6 1.0 CAD A:KN31 4.3 33.0 1.0 NAH A:KN31 4.3 38.0 1.0 SD A:MET343 4.5 65.1 1.0 CAB A:KN31 4.7 38.3 1.0 ND1 A:HIS524 4.7 66.1 1.0 CD1 A:LEU346 4.8 40.5 1.0 CAG A:KN31 5.0 31.7 1.0 CA A:GLY521 5.0 26.1 1.0

Fluorine binding site 2 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:44.6 occ:1.00 FAY A:KN31 0.0 44.6 1.0 CAW A:KN31 1.3 41.4 1.0 FAZ A:KN31 2.1 39.1 1.0 FAX A:KN31 2.2 42.5 1.0 CAF A:KN31 2.2 33.8 1.0 CAE A:KN31 2.9 34.8 1.0 CAA A:KN31 3.1 39.7 1.0 CAK A:KN31 3.2 50.4 1.0 NAI A:KN31 3.3 48.1 1.0 CA A:GLY521 3.3 26.1 1.0 O A:GLY521 3.5 35.6 1.0 C A:GLY521 3.7 31.7 1.0 CAL A:KN31 4.1 48.5 1.0 CAD A:KN31 4.1 33.0 1.0 CAB A:KN31 4.3 38.3 1.0 CD2 A:LEU384 4.3 19.1 1.0 NAH A:KN31 4.4 38.0 1.0 CG A:LEU525 4.5 29.8 1.0 N A:GLY521 4.7 27.9 1.0 CAC A:KN31 4.7 38.8 1.0 N A:MET522 4.8 49.5 1.0 CD1 A:LEU525 4.8 34.2 1.0 CE A:MET388 4.8 17.5 1.0 CAM A:KN31 4.9 48.8 1.0 CAG A:KN31 4.9 31.7 1.0 CD1 A:LEU384 4.9 25.6 1.0 CAO A:KN31 4.9 55.4 1.0

Fluorine binding site 3 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:39.1 occ:1.00 FAZ A:KN31 0.0 39.1 1.0 CAW A:KN31 1.3 41.4 1.0 FAY A:KN31 2.1 44.6 1.0 FAX A:KN31 2.2 42.5 1.0 CAF A:KN31 2.4 33.8 1.0 CAA A:KN31 2.7 39.7 1.0 ND1 A:HIS524 3.6 66.1 1.0 CAE A:KN31 3.7 34.8 1.0 O A:GLY521 3.9 35.6 1.0 SD A:MET343 3.9 65.1 1.0 CG A:LEU525 4.0 29.8 1.0 CD2 A:LEU525 4.0 32.4 1.0 CAB A:KN31 4.1 38.3 1.0 CE A:MET343 4.1 46.4 1.0 SD A:MET421 4.3 82.4 1.0 CB A:HIS524 4.3 48.6 1.0 CG A:HIS524 4.4 61.0 1.0 N A:LEU525 4.5 48.5 1.0 NAI A:KN31 4.5 48.1 1.0 CAK A:KN31 4.5 50.4 1.0 CE1 A:HIS524 4.6 66.5 1.0 C A:GLY521 4.7 31.7 1.0 CE A:MET421 4.7 76.3 1.0 CA A:GLY521 4.7 26.1 1.0 CAD A:KN31 4.8 33.0 1.0 CAL A:KN31 4.8 48.5 1.0 CD1 A:LEU525 4.9 34.2 1.0 CA A:LEU525 4.9 50.0 1.0 CAC A:KN31 4.9 38.8 1.0 CB A:LEU525 5.0 45.1 1.0

Fluorine binding site 4 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:37.2 occ:1.00 FAX B:KN31 0.0 37.2 1.0 CAW B:KN31 1.3 43.9 1.0 FAZ B:KN31 2.1 43.9 1.0 FAY B:KN31 2.2 46.1 1.0 CAF B:KN31 2.4 39.7 1.0 CAA B:KN31 2.8 49.5 1.0 CAE B:KN31 3.7 33.2 1.0 O B:GLY521 3.7 34.7 1.0 ND1 B:HIS524 3.8 66.0 1.0 CG B:LEU525 3.9 30.4 1.0 CD2 B:LEU525 4.0 32.3 1.0 CAB B:KN31 4.2 47.2 1.0 SD B:MET343 4.2 64.3 1.0 CE B:MET343 4.3 46.8 1.0 CB B:HIS524 4.3 48.7 1.0 SD B:MET421 4.4 82.8 1.0 CAK B:KN31 4.4 33.4 1.0 NAI B:KN31 4.4 35.7 1.0 N B:LEU525 4.5 47.4 1.0 C B:GLY521 4.5 31.5 1.0 CG B:HIS524 4.5 61.3 1.0 CA B:GLY521 4.5 23.6 1.0 CD1 B:LEU525 4.7 35.7 1.0 CAD B:KN31 4.8 34.7 1.0 CE1 B:HIS524 4.8 67.2 1.0 CB B:LEU525 4.9 44.2 1.0 CE B:MET421 4.9 76.1 1.0 CA B:LEU525 4.9 50.7 1.0 CAL B:KN31 4.9 37.0 1.0

Fluorine binding site 5 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:46.1 occ:1.00 FAY B:KN31 0.0 46.1 1.0 CAW B:KN31 1.3 43.9 1.0 FAZ B:KN31 2.2 43.9 1.0 FAX B:KN31 2.2 37.2 1.0 CAF B:KN31 2.4 39.7 1.0 CAK B:KN31 2.9 33.4 1.0 CAL B:KN31 3.0 37.0 1.0 CAE B:KN31 3.0 33.2 1.0 CAM B:KN31 3.2 45.3 1.0 CAO B:KN31 3.3 47.5 1.0 NAI B:KN31 3.3 35.7 1.0 SD B:MET421 3.5 82.8 1.0 CAA B:KN31 3.5 49.5 1.0 CE B:MET421 3.7 76.1 1.0 SD B:MET343 4.2 64.3 1.0 CAN B:KN31 4.2 52.6 1.0 CAD B:KN31 4.3 34.7 1.0 NAH B:KN31 4.5 33.8 1.0 CD1 B:LEU346 4.5 39.5 1.0 CAB B:KN31 4.7 47.2 1.0 ND1 B:HIS524 4.7 66.0 1.0

Fluorine binding site 6 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:43.9 occ:1.00 FAZ B:KN31 0.0 43.9 1.0 CAW B:KN31 1.3 43.9 1.0 FAX B:KN31 2.1 37.2 1.0 FAY B:KN31 2.2 46.1 1.0 CAF B:KN31 2.3 39.7 1.0 CAK B:KN31 2.8 33.4 1.0 CAE B:KN31 2.9 33.2 1.0 NAI B:KN31 3.1 35.7 1.0 CA B:GLY521 3.4 23.6 1.0 CAA B:KN31 3.5 49.5 1.0 CAL B:KN31 3.7 37.0 1.0 O B:GLY521 3.8 34.7 1.0 C B:GLY521 3.9 31.5 1.0 CAD B:KN31 4.2 34.7 1.0 NAH B:KN31 4.3 33.8 1.0 CAO B:KN31 4.3 47.5 1.0 CAM B:KN31 4.4 45.3 1.0 CD2 B:LEU384 4.6 17.9 1.0 CE B:MET388 4.6 19.1 1.0 CAB B:KN31 4.6 47.2 1.0 N B:GLY521 4.7 31.6 1.0 CD1 B:ILE424 4.8 35.5 1.0 CAG B:KN31 4.9 31.8 1.0 CAC B:KN31 4.9 43.0 1.0 CG B:LEU525 5.0 30.4 1.0

Fluorine binding site 7 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ C:F1 b:56.7 occ:1.00 FAX C:KN31 0.0 56.7 1.0 CAW C:KN31 1.3 54.8 1.0 FAZ C:KN31 2.1 50.9 1.0 FAY C:KN31 2.2 50.8 1.0 CAF C:KN31 2.4 39.7 1.0 CAA C:KN31 2.7 40.6 1.0 SD C:MET421 3.4 69.9 1.0 CD1 C:ILE424 3.6 46.6 1.0 ND1 C:HIS524 3.7 67.8 1.0 CAE C:KN31 3.7 32.4 1.0 CB C:MET421 3.8 70.2 1.0 CG C:MET421 4.1 72.3 1.0 CAB C:KN31 4.1 43.1 1.0 CG C:HIS524 4.3 63.9 1.0 CAK C:KN31 4.3 44.0 1.0 CE1 C:HIS524 4.4 65.9 1.0 CB C:HIS524 4.4 54.2 1.0 CA C:GLY521 4.5 30.1 1.0 NAI C:KN31 4.5 35.8 1.0 CG2 C:ILE424 4.5 36.9 1.0 CE C:MET421 4.5 86.7 1.0 CB C:ILE424 4.7 37.0 1.0 CG1 C:ILE424 4.7 38.0 1.0 O C:GLY521 4.7 32.0 1.0 CAD C:KN31 4.9 35.3 1.0

Fluorine binding site 8 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ C:F1 b:50.8 occ:1.00 FAY C:KN31 0.0 50.8 1.0 CAW C:KN31 1.3 54.8 1.0 FAZ C:KN31 2.2 50.9 1.0 FAX C:KN31 2.2 56.7 1.0 CAF C:KN31 2.4 39.7 1.0 CAK C:KN31 2.9 44.0 1.0 CAE C:KN31 3.1 32.4 1.0 NAI C:KN31 3.3 35.8 1.0 CA C:GLY521 3.4 30.1 1.0 CAA C:KN31 3.4 40.6 1.0 O C:GLY521 3.6 32.0 1.0 C C:GLY521 3.8 31.8 1.0 CAL C:KN31 4.0 45.2 1.0 CD2 C:LEU525 4.2 53.9 1.0 CAD C:KN31 4.4 35.3 1.0 CD1 C:ILE424 4.5 46.6 1.0 NAH C:KN31 4.5 38.1 1.0 CD2 C:LEU384 4.5 31.8 1.0 CG C:LEU525 4.6 53.7 1.0 CAB C:KN31 4.6 43.1 1.0 CE C:MET388 4.7 10.9 1.0 N C:GLY521 4.7 39.3 1.0 ND1 C:HIS524 4.7 67.8 1.0 N C:MET522 4.8 32.3 1.0 CD1 C:LEU384 4.8 19.0 1.0 CB C:HIS524 4.9 54.2 1.0

Fluorine binding site 9 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ C:F1 b:50.9 occ:1.00 FAZ C:KN31 0.0 50.9 1.0 CAW C:KN31 1.3 54.8 1.0 FAX C:KN31 2.1 56.7 1.0 FAY C:KN31 2.2 50.8 1.0 CAF C:KN31 2.5 39.7 1.0 CAK C:KN31 2.7 44.0 1.0 CAE C:KN31 3.1 32.4 1.0 NAI C:KN31 3.3 35.8 1.0 CAA C:KN31 3.6 40.6 1.0 CAO C:KN31 3.8 39.0 1.0 CD2 C:LEU525 3.9 53.9 1.0 CAL C:KN31 3.9 45.2 1.0 SD C:MET421 4.0 69.9 1.0 ND1 C:HIS524 4.0 67.8 1.0 SD C:MET343 4.1 0.7 1.0 CE C:MET421 4.3 86.7 1.0 CD1 C:LEU346 4.4 62.8 1.0 NAH C:KN31 4.5 38.1 1.0 CAD C:KN31 4.5 35.3 1.0 CE C:MET343 4.5 57.7 1.0 CAM C:KN31 4.5 46.9 1.0 CE1 C:HIS524 4.7 65.9 1.0 CAB C:KN31 4.8 43.1 1.0 CG C:LEU525 4.9 53.7 1.0 O C:GLY521 4.9 32.0 1.0

Fluorine binding site 10 out of 12 in the Estrogen Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Estrogen Receptor within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:61.5 occ:1.00 FAX D:KN31 0.0 61.5 1.0 CAW D:KN31 1.3 55.7 1.0 FAY D:KN31 2.2 50.9 1.0 FAZ D:KN31 2.2 52.7 1.0 CAF D:KN31 2.3 42.7 1.0 CAA D:KN31 2.7 41.1 1.0 CD1 D:ILE424 3.4 46.1 1.0 CAE D:KN31 3.7 39.4 1.0 ND1 D:HIS524 3.9 67.3 1.0 SD D:MET421 3.9 68.3 1.0 CA D:GLY521 4.0 30.2 1.0 CB D:MET421 4.0 69.3 1.0 CAB D:KN31 4.1 43.9 1.0 CB D:HIS524 4.3 54.8 1.0 O D:GLY521 4.3 35.8 1.0 CG D:HIS524 4.4 64.3 1.0 CG2 D:ILE424 4.4 38.0 1.0 NAI D:KN31 4.4 40.5 1.0 CG D:MET421 4.5 72.5 1.0 CG1 D:ILE424 4.5 38.0 1.0 CAK D:KN31 4.5 42.5 1.0 CB D:ILE424 4.6 37.7 1.0 C D:GLY521 4.6 33.0 1.0 CE1 D:HIS524 4.7 65.7 1.0 CAD D:KN31 4.8 39.6 1.0 O D:HOH556 4.9 61.6 1.0 CAC D:KN31 4.9 41.3 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