3OOK

crystal structure of human fxr in complex with 4-({(2s)-2-[2-(4- chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2- cyclohexylacetyl}amino)-3,5-difluorobenzoic acid

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 46
  • Norm. En. per Res.: -4.7837
• 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	-32.4158	-34.8053	-149.881	-217.1021	47	12	7	6454	5	20	19
A-C	0.0	-44.2897	-24.7586	-69.0483	24	0	0	1000	3	8	10
C-D	-52.4636	-2.902	-164.684	-220.0495	46	11	7	6625	1	17	15

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, ILE394A, ILE472A, LEU302A, LEU323A, LEU324A, LEU468A, LEU469A, LEU748B, LEU749B, LEU752B, LEU753B, LYS307A, LYS308A, LYS325A, LYS755B, PHE312A, PRO467A, SER327A, THR296A, THR306A, THR466A, TYR401A, TYR751B, VAL299A, VAL301A, VAL303A
• A-C: ALA281A, ALA284A, ALA354A, ARG355A, ARG357A, ARG459A, ASN358A, ASN430C, ASP350A, ASP363A, GLN427C, GLU248C, GLU280A, GLU429C, ILE425C, LEU278A, LEU351A, LEU352A, LYS424C, MET247C, PHE282A, PRO428C, PRO431C, VAL460A
• C-D: ALA322C, ALA328C, ARG750D, ASP316C, ASP319C, ASP474C, ASP754D, ASP756D, CYS470C, GLN300C, GLN313C, GLN320C, GLN747D, GLU304C, GLU318C, GLU471C, GLY326C, HIS317C, HIS746D, ILE321C, ILE472C, LEU302C, LEU315C, LEU323C, LEU324C, LEU468C, LEU469C, LEU748D, LEU749D, LEU752D, LEU753D, LYS307C, LYS308C, LYS325C, LYS755D, PHE312C, PRO467C, THR296C, THR306C, THR466C, TRP473C, TYR401C, TYR751D, VAL299C, VAL301C, VAL303C