Fluorine in PDB 9ego: Cannabinoid Receptor 1-Gi Complex with Novel Ligand

The binding sites of Fluorine atom in the Cannabinoid Receptor 1-Gi Complex with Novel Ligand (pdb code 9ego). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Cannabinoid Receptor 1-Gi Complex with Novel Ligand, PDB code: 9ego:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Cannabinoid Receptor 1-Gi Complex with Novel Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cannabinoid Receptor 1-Gi Complex with Novel Ligand within 5.0Å range: probe atom residue distance (Å) B Occ R:F501 b:56.7 occ:1.00 F20 R:YVF501 0.0 56.7 1.0 C19 R:YVF501 1.4 56.7 1.0 F21 R:YVF501 2.2 56.7 1.0 F22 R:YVF501 2.2 56.7 1.0 C18 R:YVF501 2.4 56.7 1.0 C23 R:YVF501 3.1 56.7 1.0 CD2 R:LEU276 3.2 31.2 1.0 C17 R:YVF501 3.3 56.7 1.0 CE2 R:PHE268 3.7 57.3 1.0 CD2 R:PHE268 4.1 57.3 1.0 CE R:MET363 4.2 52.6 1.0 C24 R:YVF501 4.3 56.7 1.0 CE3 R:TRP279 4.5 30.5 1.0 C16 R:YVF501 4.5 56.7 1.0 CD2 R:TRP279 4.7 30.5 1.0 CG R:LEU276 4.7 31.2 1.0 CZ R:PHE268 4.7 57.3 1.0 CG R:TRP279 4.9 30.5 1.0 C25 R:YVF501 4.9 56.7 1.0 CZ3 R:TRP279 5.0 30.5 1.0

Fluorine binding site 2 out of 3 in the Cannabinoid Receptor 1-Gi Complex with Novel Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cannabinoid Receptor 1-Gi Complex with Novel Ligand within 5.0Å range: probe atom residue distance (Å) B Occ R:F501 b:56.7 occ:1.00 F21 R:YVF501 0.0 56.7 1.0 C19 R:YVF501 1.4 56.7 1.0 F20 R:YVF501 2.2 56.7 1.0 F22 R:YVF501 2.2 56.7 1.0 C18 R:YVF501 2.4 56.7 1.0 C23 R:YVF501 2.8 56.7 1.0 OG1 R:THR197 3.1 50.6 1.0 C17 R:YVF501 3.5 56.7 1.0 CG2 R:THR197 4.0 50.6 1.0 C24 R:YVF501 4.1 56.7 1.0 CB R:THR197 4.1 50.6 1.0 CE2 R:TYR275 4.5 26.9 1.0 C16 R:YVF501 4.7 56.7 1.0 CD1 R:LEU193 4.8 52.1 1.0 C25 R:YVF501 4.9 56.7 1.0 CD1 R:ILE271 4.9 44.4 1.0

Fluorine binding site 3 out of 3 in the Cannabinoid Receptor 1-Gi Complex with Novel Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cannabinoid Receptor 1-Gi Complex with Novel Ligand within 5.0Å range: probe atom residue distance (Å) B Occ R:F501 b:56.7 occ:1.00 F22 R:YVF501 0.0 56.7 1.0 C19 R:YVF501 1.4 56.7 1.0 F21 R:YVF501 2.2 56.7 1.0 F20 R:YVF501 2.2 56.7 1.0 C18 R:YVF501 2.3 56.7 1.0 C17 R:YVF501 2.7 56.7 1.0 CE2 R:PHE268 3.2 57.3 1.0 CD2 R:PHE268 3.4 57.3 1.0 C23 R:YVF501 3.6 56.7 1.0 CD1 R:LEU193 3.7 52.1 1.0 CZ R:PHE268 3.9 57.3 1.0 CD1 R:ILE271 4.0 44.4 1.0 C16 R:YVF501 4.1 56.7 1.0 CG R:PHE268 4.3 57.3 1.0 OG1 R:THR197 4.3 50.6 1.0 CG R:LEU193 4.4 52.1 1.0 C24 R:YVF501 4.7 56.7 1.0 CE1 R:PHE268 4.7 57.3 1.0 N14 R:YVF501 4.7 56.7 1.0 CD2 R:LEU276 4.8 31.2 1.0 CD2 R:LEU193 4.8 52.1 1.0 N15 R:YVF501 4.9 56.7 1.0 CD1 R:PHE268 4.9 57.3 1.0 C25 R:YVF501 4.9 56.7 1.0

T.A.Tummino, C.Iliopoulos-Tsoutsouvas, J.M.Braz, E.S.O'brien, K.Krishna Kumar, M.Makriyannis, A.I.Basbaum, B.K.Shoichet. Virtual Library Docking For Cannabinoid-1 Receptor Agonists with Reduced Side Effects Nat Commun 2025.
ISSN: ESSN 2041-1723
DOI: 10.1038/S41467-025-57136-7