3OOF

crystal structure of human fxr in complex with 4-({(2s)-2-[2-(4- chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2- cyclohexylacetyl}amino)benzoic acid

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 48
  • Norm. En. per Res.: -4.349
• Hub Node: A(2)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-9.0195	-0.8914	-132.536	-142.4469	48	7	5	6223	2	18	18
A-C	-28.8865	-99.3977	-214.455	-342.7391	100	8	0	8657	6	46	48
C-D	-44.8116	-16.7519	-147.19	-208.7535	48	15	8	6526	5	25	22

Interface residues

• A-B: ALA322A, ALA328A, ARG750B, ASP316A, ASP319A, ASP474A, ASP745B, ASP754B, ASP756B, CYS470A, GLN300A, GLN313A, GLN320A, GLN747B, GLU304A, GLU318A, GLU471A, GLY326A, HIS317A, HIS746B, ILE321A, ILE472A, LEU302A, LEU315A, LEU323A, LEU324A, LEU468A, LEU469A, LEU748B, LEU749B, LEU752B, LEU753B, LYS307A, LYS308A, LYS325A, LYS755B, PHE312A, PRO467A, SER327A, THR296A, THR306A, THR466A, TRP473A, TYR401A, TYR751B, VAL299A, VAL301A, VAL303A
• A-C: ALA435A, ALA435C, ARG399A, ARG399C, ARG405A, ARG405C, ARG440A, ARG440C, ARG445A, ARG445C, ASN430A, ASN430C, ASN448A, ASP398A, ASP398C, ASP404A, ASP404C, ASP417C, ASP474A, CYS423C, CYS436A, CYS436C, GLN400A, GLN400C, GLN412A, GLN412C, GLN420A, GLN420C, GLN427C, GLN432A, GLN432C, GLU378A, GLU378C, GLU406A, GLU406C, GLU409A, GLU409C, GLU413C, GLU429C, GLU443A, GLU443C, GLY377A, GLY377C, GLY439A, GLY439C, HIS433A, HIS433C, HIS449A, HIS449C, HIS450A, ILE376A, ILE376C, ILE392A, ILE392C, ILE402A, ILE402C, LEU379A, LEU379C, LEU389C, LEU416A, LEU416C, LEU437A, LEU437C, LEU438A, LEU438C, LEU441A, LEU441C, LEU444A, LYS374A, LYS374C, LYS380A, LYS380C, LYS403C, LYS410C, LYS424C, MET381A, PHE370A, PHE372A, PHE434A, PHE434C, PHE447A, PRO368A, PRO397A, PRO397C, PRO414C, PRO431A, PRO431C, SER371A, SER375A, SER375C, SER396A, SER396C, THR367A, THR442A, THR442C, THR446A, THR446C, TYR401A, TYR401C, VAL408C
• C-D: ALA322C, ALA328C, ARG750D, ASP316C, ASP319C, ASP474C, ASP745D, ASP754D, ASP756D, CYS470C, GLN300C, GLN313C, GLN320C, GLN747D, GLU304C, GLU318C, GLU471C, GLY326C, HIS317C, HIS746D, ILE321C, ILE394C, ILE472C, LEU302C, LEU315C, LEU323C, LEU324C, LEU468C, LEU469C, LEU748D, LEU749D, LEU752D, LEU753D, LYS307C, LYS325C, LYS744D, LYS755D, PHE312C, PRO467C, SER327C, THR296C, THR306C, THR466C, TYR401C, TYR751D, VAL299C, VAL301C, VAL303C