3IPU

x-ray structure of benzisoxazole urea synthetic agonist bound to the lxr-alpha

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 56
  • Norm. En. per Res.: -4.2886
• 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	-10.0108	-10.1769	-216.809	-236.9967	118	5	6	10433	1	43	45
A-C	-46.1694	9.2084	-194.36	-231.321	56	14	9	8270	0	24	19
B-D	-49.911	8.2889	-198.538	-240.1601	56	12	8	8197	0	23	19

Interface residues

• A-B: ALA345A, ALA345B, ALA367A, ALA367B, ALA388A, ALA388B, ALA391A, ALA391B, ARG344A, ARG344B, ARG369A, ARG369B, ARG380A, ARG380B, ARG401A, ARG401B, ARG406A, ARG406B, ARG415A, ARG415B, ASP368A, ASP368B, ASP400A, ASP400B, GLN205A, GLN205B, GLN210A, GLN375A, GLN375B, GLN382A, GLN382B, GLU296A, GLU296B, GLU341A, GLU341B, GLU348A, GLU348B, GLU379A, GLU379B, GLU387A, GLU387B, GLU423A, GLU423B, HIS383A, HIS383B, HIS390A, HIS390B, ILE362A, ILE362B, LEU349A, LEU349B, LEU359A, LEU359B, LEU376A, LEU376B, LEU389A, LEU389B, LEU402A, LEU402B, LEU408A, LEU408B, LEU411A, LEU411B, LEU414A, LEU414B, LEU417A, LEU417B, LYS410A, LYS410B, MET403A, MET403B, MET407A, MET407B, MET409A, MET409B, PHE342A, PHE342B, PHE365A, PHE365B, PHE404A, PHE404B, PHE426A, PHE426B, PRO204A, PRO338A, PRO338B, PRO370A, PRO370B, PRO405A, PRO405B, SER363A, SER363B, SER366A, SER366B, SER394A, SER394B, SER413A, SER413B, SER418A, SER418B, SER419A, SER419B, SER422A, SER422B, THR292A, THR292B, THR384A, THR384B, THR416A, THR416B, TYR385A, TYR385B, VAL386A, VAL386B, VAL412A, VAL412B, VAL420A, VAL420B
• A-C: ALA272A, ALA288A, ALA294A, ARG227A, ARG283A, ARG369A, ARG685C, ARG691C, ASN371A, ASP270A, ASP285A, ASP444A, GLN266A, GLN286A, GLN373A, GLN694C, GLU267A, GLU284A, GLU441A, GLU684C, GLU695C, HIS686C, HIS690C, ILE262A, ILE268A, ILE287A, ILE442A, ILE688C, LEU279A, LEU289A, LEU290A, LEU438A, LEU439A, LEU682C, LEU689C, LEU692C, LEU693C, LYS273A, LYS291A, LYS687C, PHE278A, PRO370A, PRO436A, PRO437A, SER282A, SER293A, SER440A, SER681C, THR292A, THR683C, TRP443A, VAL263A, VAL265A, VAL269A, VAL372A, VAL445A
• B-D: ALA272B, ALA288B, ALA294B, ARG227B, ARG283B, ARG369B, ARG685D, ARG691D, ASN371B, ASP270B, ASP285B, ASP444B, GLN266B, GLN286B, GLN373B, GLN694D, GLU267B, GLU284B, GLU441B, GLU684D, GLU695D, HIS686D, HIS690D, ILE262B, ILE268B, ILE287B, ILE442B, ILE688D, LEU279B, LEU289B, LEU290B, LEU438B, LEU439B, LEU682D, LEU689D, LEU692D, LEU693D, LYS273B, LYS291B, LYS687D, PHE278B, PRO370B, PRO436B, PRO437B, SER282B, SER293B, SER440B, SER681D, THR292B, THR683D, TRP443B, VAL263B, VAL265B, VAL269B, VAL372B, VAL445B