1OT7

structural basis for 3-deoxy-cdca binding and activation of fxr

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 49
  • Norm. En. per Res.: -3.736
• 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	-10.2462	-90.7463	-169.889	-270.8816	93	5	0	7947	7	55	51
A-C	-38.1966	-16.5133	-123.695	-178.4049	48	11	8	5604	2	17	15
B-D	-25.1564	-29.8876	-128.019	-183.0629	49	18	6	6256	3	15	15
B-E	0.0	2.6864	-101.954	-99.2676	45	12	1	5425	0	11	8
D-E	0.0	0.0	-12.2122	-12.2122	13	0	0	894	0	0	0

Interface residues

• A-B: ALA400B, ALA428A, ALA428B, ALA445A, ARG392A, ARG392B, ARG398A, ARG398B, ARG433A, ARG433B, ARG438A, ARG438B, ASN423A, ASN423B, ASN441A, ASP312B, ASP391A, ASP391B, ASP397A, ASP397B, ASP410B, CYS429A, CYS429B, GLN393A, GLN393B, GLN405A, GLN405B, GLN413A, GLN413B, GLN425A, GLN425B, GLU323A, GLU371A, GLU371B, GLU399A, GLU399B, GLU402A, GLU402B, GLU406A, GLU406B, GLU436A, GLU436B, GLU446A, GLY370A, GLY432A, GLY432B, HIS426A, HIS426B, HIS442A, HIS442B, HIS443A, ILE385A, ILE385B, ILE395A, ILE395B, LEU372A, LEU372B, LEU409A, LEU409B, LEU430A, LEU430B, LEU431A, LEU431B, LEU434A, LEU434B, LEU437A, LYS367A, LYS396A, LYS396B, LYS403B, LYS417B, PHE365A, PHE427A, PHE427B, PHE440A, PRO361A, PRO390A, PRO390B, PRO407B, PRO424A, PRO424B, SER364A, SER368A, SER368B, SER389A, SER389B, THR435A, THR435B, THR439A, THR439B, TYR394A, TYR394B, VAL369A
• A-C: ALA315A, ALA321A, ALA3C, ARG6C, ASN2C, ASP10C, ASP12C, ASP309A, ASP312A, ASP467A, CYS463A, GLN260A, GLN293A, GLN306A, GLN313A, GLU1C, GLU297A, GLU311A, GLU464A, GLY319A, HIS310A, ILE294A, ILE314A, ILE465A, LEU295A, LEU308A, LEU316A, LEU317A, LEU461A, LEU462A, LEU4C, LEU5C, LEU8C, LEU9C, LYS11C, LYS300A, LYS318A, PHE305A, PRO460A, SER290A, SER320A, THR289A, THR299A, THR459A, TRP466A, TYR7C, VAL292A, VAL296A
• B-D: ALA315B, ALA321B, ALA3D, ARG301B, ARG6D, ASN2D, ASP10D, ASP12D, ASP309B, ASP312B, ASP467B, CYS463B, GLN260B, GLN293B, GLN306B, GLN313B, GLU1D, GLU297B, GLU311B, GLU464B, GLY319B, HIS310B, ILE294B, ILE314B, ILE387B, ILE465B, LEU295B, LEU302B, LEU316B, LEU317B, LEU461B, LEU462B, LEU4D, LEU5D, LEU8D, LEU9D, LYS11D, LYS300B, LYS318B, PHE305B, PRO460B, SER290B, THR289B, THR299B, THR459B, TRP466B, TYR7D, VAL292B, VAL296B
• B-E: ALA288B, ALA3E, ARG6E, ASN268B, ASN2E, ASP10E, ASP12E, ASP455B, CYS463B, GLN260B, GLN264B, GLN293B, GLU1E, GLU265B, GLU286B, GLU297B, HIS291B, HIS456B, ILE266B, ILE270B, ILE283B, ILE294B, LEU282B, LEU461B, LEU462B, LEU4E, LEU5E, LEU8E, LEU9E, LYS11E, LYS457B, MET262B, MET287B, PHE281B, PHE458B, PRO263B, PRO460B, SER290B, THR267B, THR285B, THR289B, THR459B, TYR7E, VAL292B, VAL296B
• D-E: ASN2E, ASP10E, ASP12D, LEU4D, LEU4E, LEU5D, LEU5E, LEU8D, LEU8E, LEU9E, LYS11D, TYR7D, TYR7E