Fluorine in PDB 7b9o: Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor

The structure of Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor, PDB code: 7b9o was solved by X.Ni, A.Chaikuad, S.Schierle, D.Merk, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.34 / 2.05
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	65.529, 65.529, 110.178, 90, 90, 90
R / Rfree (%)	19.7 / 23.6

The binding sites of Fluorine atom in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor (pdb code 7b9o). 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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor, PDB code: 7b9o:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:58.2 occ:1.00 F5 A:T72501 0.0 58.2 1.0 C18 A:T72501 1.3 55.0 1.0 F4 A:T72501 2.0 54.3 1.0 F3 A:T72501 2.0 53.2 1.0 C17 A:T72501 2.3 56.6 1.0 C16 A:T72501 2.7 53.9 1.0 CA A:PHE346 3.3 52.6 1.0 N A:PHE346 3.4 52.0 1.0 CB A:PHE346 3.4 57.9 1.0 C19 A:T72501 3.5 53.7 1.0 CG2 A:ILE345 3.7 50.8 1.0 C A:ILE345 4.0 47.1 1.0 CD2 A:PHE346 4.0 64.8 1.0 C14 A:T72501 4.1 53.6 1.0 O A:VAL342 4.1 54.3 1.0 CG A:PHE346 4.2 60.3 1.0 O A:ILE345 4.3 47.8 1.0 CG2 A:VAL349 4.5 51.6 1.0 CB A:ILE345 4.6 51.1 1.0 CG2 A:VAL342 4.6 55.4 1.0 CG1 A:ILE345 4.7 53.3 1.0 C12 A:T72501 4.7 58.1 1.0 C A:PHE346 4.7 52.1 1.0 CA A:ILE345 4.9 50.9 1.0 CB A:VAL342 4.9 56.6 1.0 C13 A:T72501 4.9 53.4 1.0 F A:T72501 4.9 55.7 1.0 CD1 A:ILE268 4.9 63.1 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:54.3 occ:1.00 F4 A:T72501 0.0 54.3 1.0 C18 A:T72501 1.3 55.0 1.0 F5 A:T72501 2.0 58.2 1.0 F3 A:T72501 2.1 53.2 1.0 C17 A:T72501 2.3 56.6 1.0 C19 A:T72501 3.1 53.7 1.0 C16 A:T72501 3.3 53.9 1.0 CD1 A:ILE324 3.4 79.8 1.0 CD1 A:ILE268 3.5 63.1 1.0 CD2 A:PHE346 3.5 64.8 1.0 CB A:PHE346 4.2 57.9 1.0 CG1 A:ILE324 4.3 72.9 1.0 CG A:PHE346 4.3 60.3 1.0 C12 A:T72501 4.4 58.1 1.0 CE2 A:PHE346 4.4 62.7 1.0 C14 A:T72501 4.5 53.6 1.0 CA A:PHE346 4.6 52.6 1.0 CG1 A:ILE268 4.6 61.2 1.0 CG1 A:VAL332 4.8 63.4 1.0 CG2 A:VAL342 4.9 55.4 1.0 C13 A:T72501 4.9 53.4 1.0 CB A:ALA337 4.9 55.6 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:53.2 occ:1.00 F3 A:T72501 0.0 53.2 1.0 C18 A:T72501 1.3 55.0 1.0 F5 A:T72501 2.0 58.2 1.0 F4 A:T72501 2.1 54.3 1.0 C17 A:T72501 2.3 56.6 1.0 C19 A:T72501 2.8 53.7 1.0 C16 A:T72501 3.5 53.9 1.0 CG2 A:VAL349 3.7 51.6 1.0 CD1 A:ILE324 3.8 79.8 1.0 CZ A:PHE313 3.9 54.5 1.0 CE1 A:PHE313 4.0 55.0 1.0 CD2 A:PHE346 4.1 64.8 1.0 CB A:VAL349 4.1 51.0 1.0 CA A:PHE346 4.1 52.6 1.0 C12 A:T72501 4.1 58.1 1.0 CG1 A:VAL349 4.3 49.1 1.0 CB A:PHE346 4.5 57.9 1.0 CG2 A:ILE324 4.6 61.5 1.0 C14 A:T72501 4.6 53.6 1.0 CG A:PHE346 4.7 60.3 1.0 CG1 A:ILE324 4.7 72.9 1.0 N A:PHE346 4.7 52.0 1.0 C13 A:T72501 4.9 53.4 1.0 O A:ILE345 4.9 47.8 1.0 CE2 A:PHE346 5.0 62.7 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:57.8 occ:1.00 F2 A:T72501 0.0 57.8 1.0 C15 A:T72501 1.3 57.7 1.0 F1 A:T72501 2.1 54.8 1.0 F A:T72501 2.1 55.7 1.0 C14 A:T72501 2.3 53.6 1.0 C13 A:T72501 2.7 53.4 1.0 O A:CYS432 3.3 52.6 1.0 CG A:LEU436 3.5 61.0 1.0 C16 A:T72501 3.6 53.9 1.0 CD2 A:LEU436 3.6 61.0 1.0 CA A:CYS432 3.8 51.7 1.0 CB A:HIS435 3.8 56.0 1.0 CB A:CYS432 3.8 49.9 1.0 C A:CYS432 3.9 53.0 1.0 CD1 A:LEU436 4.0 69.4 1.0 C12 A:T72501 4.1 58.1 1.0 SG A:CYS432 4.2 51.6 1.0 CE2 A:PHE439 4.3 62.7 1.0 N A:LEU436 4.4 53.3 1.0 C6 A:T72501 4.5 58.8 1.0 C17 A:T72501 4.7 56.6 1.0 CG A:HIS435 4.7 56.1 1.0 CB A:LEU436 4.7 54.5 1.0 C7 A:T72501 4.8 61.8 1.0 CA A:HIS435 4.8 53.6 1.0 C A:HIS435 4.9 52.2 1.0 C19 A:T72501 4.9 53.7 1.0 C5 A:T72501 4.9 55.3 1.0 C11 A:T72501 5.0 54.8 1.0 CA A:LEU436 5.0 52.7 1.0 ND1 A:HIS435 5.0 59.4 1.0 CZ A:PHE439 5.0 61.1 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:54.8 occ:1.00 F1 A:T72501 0.0 54.8 1.0 C15 A:T72501 1.3 57.7 1.0 F A:T72501 2.1 55.7 1.0 F2 A:T72501 2.1 57.8 1.0 C14 A:T72501 2.3 53.6 1.0 C16 A:T72501 3.0 53.9 1.0 C13 A:T72501 3.3 53.4 1.0 CE2 A:PHE439 3.3 62.7 1.0 CZ A:PHE439 3.7 61.1 1.0 CB A:HIS435 3.7 56.0 1.0 CG1 A:VAL342 4.2 59.0 1.0 CG A:HIS435 4.3 56.1 1.0 C17 A:T72501 4.3 56.6 1.0 C12 A:T72501 4.5 58.1 1.0 CD2 A:PHE439 4.5 59.7 1.0 CD2 A:LEU436 4.6 61.0 1.0 CB A:VAL342 4.7 56.6 1.0 ND1 A:HIS435 4.7 59.4 1.0 CG2 A:ILE268 4.8 57.7 1.0 O A:CYS432 4.9 52.6 1.0 C19 A:T72501 4.9 53.7 1.0 CG A:LEU436 4.9 61.0 1.0 CG2 A:ILE345 4.9 50.8 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:55.7 occ:1.00 F A:T72501 0.0 55.7 1.0 C15 A:T72501 1.3 57.7 1.0 F1 A:T72501 2.1 54.8 1.0 F2 A:T72501 2.1 57.8 1.0 C14 A:T72501 2.3 53.6 1.0 C16 A:T72501 2.8 53.9 1.0 CB A:HIS435 3.4 56.0 1.0 C13 A:T72501 3.5 53.4 1.0 ND1 A:HIS435 3.5 59.4 1.0 CG A:HIS435 3.6 56.1 1.0 CA A:CYS432 3.7 51.7 1.0 CG2 A:ILE345 3.7 50.8 1.0 SG A:CYS432 3.7 51.6 1.0 CB A:CYS432 4.0 49.9 1.0 O A:CYS432 4.0 52.6 1.0 C17 A:T72501 4.2 56.6 1.0 CG1 A:ILE345 4.3 53.3 1.0 C A:CYS432 4.4 53.0 1.0 CE1 A:HIS435 4.5 55.4 1.0 CB A:ILE345 4.5 51.1 1.0 C12 A:T72501 4.6 58.1 1.0 CD2 A:HIS435 4.6 54.7 1.0 N A:CYS432 4.7 46.8 1.0 O A:LYS431 4.8 45.5 1.0 CA A:HIS435 4.8 53.6 1.0 C19 A:T72501 4.9 53.7 1.0 F5 A:T72501 4.9 58.2 1.0 CE2 A:PHE439 5.0 62.7 1.0

X.Ni, A.Chaikuad, S.Schierle, D.Merk, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor To Be Published.