Fluorine in PDB 5ak2: Oxyphenylpropenoic Acids As Oral Selective Estrogen Receptor Down-Regulators.

The structure of Oxyphenylpropenoic Acids As Oral Selective Estrogen Receptor Down-Regulators., PDB code: 5ak2 was solved by S.Degorce, A.Bailey, R.Callis, C.De Savi, R.Ducray, P.Lamot, P.Macfaul, M.Maudet, R.A.Norman, J.S.Scott, C.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.17 / 2.19
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.070, 51.290, 83.310, 90.00, 91.45, 90.00
R / Rfree (%)	21.191 / 26.226

The binding sites of Fluorine atom in the Oxyphenylpropenoic Acids As Oral Selective Estrogen Receptor Down-Regulators. (pdb code 5ak2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Oxyphenylpropenoic Acids As Oral Selective Estrogen Receptor Down-Regulators., PDB code: 5ak2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Oxyphenylpropenoic Acids As Oral Selective Estrogen Receptor Down-Regulators.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Oxyphenylpropenoic Acids As Oral Selective Estrogen Receptor Down-Regulators. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1553 b:28.0 occ:1.00 F32 A:85Z1553 0.0 28.0 1.0 C4 A:85Z1553 1.4 27.2 1.0 C5 A:85Z1553 2.3 26.8 1.0 C3 A:85Z1553 2.3 26.4 1.0 CB A:HIS524 3.4 48.5 1.0 CG A:HIS524 3.4 51.4 1.0 CD1 A:ILE424 3.4 35.0 1.0 CD2 A:HIS524 3.5 53.5 1.0 SD A:MET421 3.6 60.3 1.0 C6 A:85Z1553 3.6 25.8 1.0 C2 A:85Z1553 3.6 26.8 1.0 O A:GLY521 3.7 29.4 1.0 CA A:GLY521 3.8 30.3 1.0 CE A:MET421 3.9 60.2 1.0 C7 A:85Z1553 4.1 26.5 1.0 ND1 A:HIS524 4.2 53.2 1.0 C A:GLY521 4.2 31.3 1.0 NE2 A:HIS524 4.4 54.1 1.0 CG1 A:ILE424 4.6 34.6 1.0 CG2 A:ILE424 4.6 34.2 1.0 CE1 A:HIS524 4.7 54.5 1.0 CB A:ILE424 4.7 34.1 1.0 CA A:HIS524 4.7 48.0 1.0 CD2 A:LEU525 4.7 46.6 1.0 C1 A:85Z1553 4.8 24.6 1.0 CG A:LEU525 4.8 46.7 1.0 N A:GLY521 4.9 29.9 1.0 N A:LEU525 4.9 47.1 1.0 O A:LYS520 4.9 29.1 1.0 C A:HIS524 5.0 48.7 1.0

Fluorine binding site 2 out of 2 in the Oxyphenylpropenoic Acids As Oral Selective Estrogen Receptor Down-Regulators.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Oxyphenylpropenoic Acids As Oral Selective Estrogen Receptor Down-Regulators. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1546 b:28.7 occ:1.00 F32 B:85Z1546 0.0 28.7 1.0 C4 B:85Z1546 1.4 26.9 1.0 C5 B:85Z1546 2.3 26.1 1.0 C3 B:85Z1546 2.3 25.8 1.0 CD1 B:ILE424 3.2 36.2 1.0 C6 B:85Z1546 3.6 26.7 1.0 CB B:HIS524 3.6 49.0 1.0 C2 B:85Z1546 3.6 26.5 1.0 O B:GLY521 3.6 28.0 1.0 CG B:HIS524 3.8 51.4 1.0 CA B:GLY521 3.8 27.7 1.0 ND1 B:HIS524 3.9 53.0 1.0 C7 B:85Z1546 4.1 26.3 1.0 CE B:MET421 4.1 52.9 1.0 C B:GLY521 4.2 28.9 1.0 SD B:MET421 4.3 53.1 1.0 CD2 B:LEU525 4.4 49.2 1.0 CG1 B:ILE424 4.4 35.5 1.0 CD2 B:HIS524 4.5 51.1 1.0 CG B:LEU525 4.5 49.3 1.0 CE1 B:HIS524 4.7 52.5 1.0 CG2 B:ILE424 4.8 34.6 1.0 CB B:ILE424 4.8 34.3 1.0 CA B:HIS524 4.9 48.4 1.0 C1 B:85Z1546 4.9 25.1 1.0 N B:LEU525 4.9 49.1 1.0 N B:GLY521 4.9 27.4 1.0 NE2 B:HIS524 5.0 52.0 1.0

S.L.Degorce, A.Bailey, R.Callis, C.De Savi, R.Ducray, G.Lamont, P.Macfaul, M.Maudet, S.Martin, R.Morgentin, R.A.Norman, A.Peru, J.H.Pink, P.A.Ple, B.Roberts, J.S.Scott. Investigation of (E)-3-[4-(2-Oxo-3-Aryl-Chromen-4- Yl)Oxyphenyl]Acrylic Acids As Oral Selective Estrogen Receptor Down-Regulators. J.Med.Chem. V. 58 3522 2015.
ISSN: ISSN 0022-2623
PubMed: 25790336
DOI: 10.1021/ACS.JMEDCHEM.5B00066