Fluorine in PDB 1exx: Enantiomer Discrimination Illustrated By Crystal Structures of the Human Retinoic Acid Receptor Hrargamma Ligand Binding Domain: the Complex with the Inactive S-Enantiomer BMS270395.

The structure of Enantiomer Discrimination Illustrated By Crystal Structures of the Human Retinoic Acid Receptor Hrargamma Ligand Binding Domain: the Complex with the Inactive S-Enantiomer BMS270395., PDB code: 1exx was solved by B.P.Klaholz, A.Mitschler, M.Belema, C.Zusi, D.Moras, Structural Proteomicsin Europe (Spine), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 1.67
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.849, 59.849, 155.615, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 24.3

The binding sites of Fluorine atom in the Enantiomer Discrimination Illustrated By Crystal Structures of the Human Retinoic Acid Receptor Hrargamma Ligand Binding Domain: the Complex with the Inactive S-Enantiomer BMS270395. (pdb code 1exx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Enantiomer Discrimination Illustrated By Crystal Structures of the Human Retinoic Acid Receptor Hrargamma Ligand Binding Domain: the Complex with the Inactive S-Enantiomer BMS270395., PDB code: 1exx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Enantiomer Discrimination Illustrated By Crystal Structures of the Human Retinoic Acid Receptor Hrargamma Ligand Binding Domain: the Complex with the Inactive S-Enantiomer BMS270395.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Enantiomer Discrimination Illustrated By Crystal Structures of the Human Retinoic Acid Receptor Hrargamma Ligand Binding Domain: the Complex with the Inactive S-Enantiomer BMS270395. within 5.0Å range: probe atom residue distance (Å) B Occ A:F450 b:12.3 occ:0.40 F1 A:961450 0.0 12.3 0.4 C5 A:961450 1.3 18.4 0.6 C1 A:961450 1.3 18.0 0.4 C6 A:961450 2.3 15.7 1.0 C4 A:961450 2.3 18.4 0.6 C2 A:961450 2.3 18.1 0.4 O A:LEU271 2.4 13.2 1.0 N6 A:961450 2.7 12.2 1.0 N A:ILE275 3.0 15.1 1.0 C A:LEU271 3.2 12.4 1.0 CB A:ILE275 3.3 20.2 1.0 CA A:LEU271 3.5 14.9 1.0 CB A:ARG274 3.5 11.9 1.0 C1 A:961450 3.6 15.7 0.6 C5 A:961450 3.6 15.5 0.4 C3 A:961450 3.6 16.7 1.0 CA A:ILE275 3.6 15.9 1.0 CG2 A:ILE275 3.8 15.2 1.0 CB A:LEU271 3.8 12.9 1.0 C A:ARG274 3.9 14.0 1.0 CD2 A:LEU271 3.9 15.4 1.0 C23 A:961450 3.9 15.5 1.0 C4 A:961450 4.1 14.3 0.4 C2 A:961450 4.1 13.2 0.6 O22 A:961450 4.1 15.7 1.0 CA A:ARG274 4.1 12.6 1.0 CG1 A:ILE275 4.4 18.6 1.0 N A:MET272 4.4 12.3 1.0 CG A:LEU271 4.5 14.4 1.0 N A:ARG274 4.5 13.3 1.0 SG A:CYS237 4.6 16.4 1.0 C22 A:961450 4.6 14.9 1.0 F1 A:961450 4.6 18.7 0.6 O23 A:961450 4.7 17.1 1.0 CD1 A:ILE275 4.7 18.5 1.0 CG A:ARG274 4.8 18.8 1.0 C7 A:961450 4.8 20.8 1.0 O A:ILE270 4.8 14.2 1.0 O A:ARG274 4.8 15.2 1.0 N A:LEU271 4.8 14.3 1.0 O71 A:961450 4.9 23.0 1.0 CA A:MET272 5.0 15.3 1.0 CD A:ARG274 5.0 16.3 1.0

Fluorine binding site 2 out of 2 in the Enantiomer Discrimination Illustrated By Crystal Structures of the Human Retinoic Acid Receptor Hrargamma Ligand Binding Domain: the Complex with the Inactive S-Enantiomer BMS270395.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Enantiomer Discrimination Illustrated By Crystal Structures of the Human Retinoic Acid Receptor Hrargamma Ligand Binding Domain: the Complex with the Inactive S-Enantiomer BMS270395. within 5.0Å range: probe atom residue distance (Å) B Occ A:F450 b:18.7 occ:0.60 F1 A:961450 0.0 18.7 0.6 C5 A:961450 1.3 15.5 0.4 C1 A:961450 1.3 15.7 0.6 C4 A:961450 2.3 14.3 0.4 C6 A:961450 2.3 15.7 1.0 C2 A:961450 2.3 13.2 0.6 O23 A:961450 2.5 17.1 1.0 N6 A:961450 2.8 12.2 1.0 C23 A:961450 2.9 15.5 1.0 CE1 A:PHE230 3.1 16.2 1.0 CB A:ALA234 3.2 14.3 1.0 CA A:ALA234 3.3 15.7 1.0 N A:ALA234 3.5 14.3 1.0 C1 A:961450 3.6 18.0 0.4 C5 A:961450 3.6 18.4 0.6 C3 A:961450 3.6 16.7 1.0 CZ A:PHE230 3.6 16.9 1.0 CD1 A:PHE230 3.8 15.0 1.0 CE2 A:PHE288 3.9 17.9 1.0 C2 A:961450 4.1 18.1 0.4 O A:PHE230 4.1 15.3 1.0 C4 A:961450 4.1 18.4 0.6 C A:LEU233 4.3 14.9 1.0 CD2 A:PHE288 4.3 16.6 1.0 C22 A:961450 4.4 14.9 1.0 O A:LEU233 4.6 15.1 1.0 F1 A:961450 4.6 12.3 0.4 CE2 A:PHE230 4.7 17.8 1.0 C A:ALA234 4.7 18.1 1.0 CG A:PHE230 4.7 14.6 1.0 C7 A:961450 4.8 20.8 1.0 C9 A:961450 4.9 13.2 1.0 CB A:LEU233 4.9 18.8 1.0

B.P.Klaholz, A.Mitschler, M.Belema, C.Zusi, D.Moras. Enantiomer Discrimination Illustrated By High-Resolution Crystal Structures of the Human Nuclear Receptor Hrargamma. Proc.Natl.Acad.Sci.Usa V. 97 6322 2000.
ISSN: ISSN 0027-8424
PubMed: 10841540
DOI: 10.1073/PNAS.97.12.6322