Fluorine in PDB 5u09: High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor

The structure of High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor, PDB code: 5u09 was solved by Z.H.Shao, J.Yin, D.Rosenbaum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.01 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.652, 80.381, 81.178, 90.00, 91.72, 90.00
R / Rfree (%)	18 / 23.8

The structure of High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor (pdb code 5u09). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor, PDB code: 5u09:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1210 b:36.4 occ:1.00 FAC A:7DY1210 0.0 36.4 1.0 CBJ A:7DY1210 1.4 41.1 1.0 FAD A:7DY1210 2.2 44.2 1.0 FAB A:7DY1210 2.2 42.5 1.0 CBH A:7DY1210 2.3 38.8 1.0 CBI A:7DY1210 3.1 42.6 1.0 CG2 A:ILE119 3.2 39.0 1.0 CBG A:7DY1210 3.3 35.5 1.0 CD1 A:ILE105 3.8 59.6 1.0 OG A:SER123 3.9 28.7 1.0 CE2 A:PHE174 4.3 61.3 1.0 NAH A:7DY1210 4.3 36.3 1.0 CG1 A:ILE105 4.4 67.8 1.0 CB A:ILE105 4.4 64.9 1.0 CBF A:7DY1210 4.5 42.5 1.0 CB A:ILE119 4.6 38.9 1.0 CD2 A:PHE174 4.7 57.4 1.0 CBD A:7DY1210 4.9 41.3 1.0 O A:HOH1316 4.9 25.9 1.0

Fluorine binding site 2 out of 3 in the High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1210 b:44.2 occ:1.00 FAD A:7DY1210 0.0 44.2 1.0 CBJ A:7DY1210 1.3 41.1 1.0 FAB A:7DY1210 2.1 42.5 1.0 CBH A:7DY1210 2.2 38.8 1.0 FAC A:7DY1210 2.2 36.4 1.0 CBI A:7DY1210 2.7 42.6 1.0 CBG A:7DY1210 3.3 35.5 1.0 OG A:SER123 3.4 28.7 1.0 CE1 A:PHE170 3.5 31.8 1.0 CZ A:PHE170 3.7 30.1 1.0 CE A:MET103 3.9 54.2 1.0 NAH A:7DY1210 4.0 36.3 1.0 CD2 A:PHE174 4.1 57.4 1.0 SD A:MET384 4.3 44.8 1.0 CE2 A:PHE174 4.3 61.3 1.0 CBF A:7DY1210 4.4 42.5 1.0 CB A:SER123 4.5 29.2 1.0 CE A:MET384 4.5 47.5 1.0 CD1 A:PHE170 4.6 30.9 1.0 CBD A:7DY1210 4.7 41.3 1.0 CG2 A:ILE119 4.7 39.0 1.0 CE2 A:PHE170 4.9 27.2 1.0 CG A:MET103 5.0 51.6 1.0

Fluorine binding site 3 out of 3 in the High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1210 b:42.5 occ:1.00 FAB A:7DY1210 0.0 42.5 1.0 CBJ A:7DY1210 1.4 41.1 1.0 FAD A:7DY1210 2.1 44.2 1.0 FAC A:7DY1210 2.2 36.4 1.0 CBH A:7DY1210 2.2 38.8 1.0 CBG A:7DY1210 2.5 35.5 1.0 CE A:MET384 3.0 47.5 1.0 OG A:SER123 3.1 28.7 1.0 SD A:MET384 3.2 44.8 1.0 CG2 A:ILE119 3.4 39.0 1.0 CBI A:7DY1210 3.5 42.6 1.0 CBF A:7DY1210 3.9 42.5 1.0 CG A:MET384 4.4 42.1 1.0 CB A:SER123 4.5 29.2 1.0 CZ A:PHE170 4.5 30.1 1.0 CE1 A:PHE170 4.5 31.8 1.0 CD1 A:ILE105 4.6 59.6 1.0 NAH A:7DY1210 4.6 36.3 1.0 CBD A:7DY1210 4.8 41.3 1.0 CB A:ILE119 4.9 38.9 1.0

Z.Shao, J.Yin, K.Chapman, M.Grzemska, L.Clark, J.Wang, D.M.Rosenbaum. High-Resolution Crystal Structure of the Human CB1 Cannabinoid Receptor. Nature 2016.
ISSN: ESSN 1476-4687
PubMed: 27851727
DOI: 10.1038/NATURE20613