. 2011 Dec 1;19(23):7168–7180. doi: 10.1016/j.bmc.2011.09.056

Table 1.

Protein–ligand interactions observed in FXR–agonist complexes from the PDB. Hydrophobic interactions are indicated as H, H-bond acceptors/donors as HBA/D, and negatively ionizable groups as NI

Amino acid	1osh ^⁎	3fli ^⁎	3bej	3dct	3dcu	3fxv ^⁎	3gd2	3hc5	3hc6
Met265	H		H	HBA, H	HBA, H	H	HBA, H	H	H
Ile269		H
Thr270		HBA, H		H	H		H	H	H
Ile273		H						H
Phe284	H	H	H	H	H	H	H	H	H
Leu287	H	H	H	H	H	H	H	H	H
Thr288			HBA/D, H	H	H	H	H	H	H
Met290	H	H	H	H	H	H	H	H	H
Ala291	H	H	H	H	H	H	H	H	H
His294	HBA								HBA
Val325				H	H	H		H	H
Met328	H	H	H	H	H	H	H	H	H
Phe329		H	H	H	H	H	H	H	H
Arg331		H	NI, HBA	NI, HBA	NI, HBA, H	NI, HBA, H	NI, HBA, H	NI, HBA, H	NI, HBA, H
Phe333						HBA
Ile335	H	H	H	H	H	H	H	H	H
Phe336	H	H
Leu340	H
Ser342								H
Leu348	H	H	H	H		H		H	H
Leu352	H	H	H	H	H
Ile352						H	H	H	H
Ile357	H	H		H	H	H	H	H	H
Tyr361							H
Ile362		H
Met365	H	H		H	H	H	H	H	H
Phe366	H
Tyr369		HBA, H
His447			HBA
Met450	H	H	H			H		H
Leu451	H
Trp454	H			H	H		H	H	H
Phe461	H							H	H
Trp469	H		H	H	H			H	H

^⁎

The amino acid numbering of 1osh, 3fli, and 3fxv differ from the other structures by +4. For better comparison, the amino acid numbering was synchronized in this table (e.g., Met269 in 1osh is Met265 in this table).