3OMO

fragment-based design of novel estrogen receptor ligands

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 44
  • Norm. En. per Res.: -4.2833
• 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	-28.5318	48.9027	-300.591	-280.2201	152	32	10	14814	0	29	23
A-C	-47.8993	-38.374	-76.2768	-162.55	45	14	8	6006	3	19	7
B-D	-35.8116	-32.6665	-119.989	-188.467	44	13	9	5725	2	19	6

Interface residues

• A-B: ALA382A, ALA382B, ALA427A, ALA427B, ALA432A, ALA432B, ALA436A, ALA436B, ALA442A, ALA442B, ALA456A, ALA456B, ALA468A, ALA468B, ALA497A, ARG329A, ARG329B, ARG364A, ARG364B, ARG386A, ARG386B, ARG424A, ARG454A, ARG454B, ARG466A, ARG466B, ASN407A, ASN407B, ASN431A, ASN431B, ASN457A, ASN457B, ASN470A, ASN470B, ASP378A, ASP378B, ASP435A, ASP435B, CYS334A, CYS334B, GLN449A, GLN449B, GLN450A, GLN450B, GLN451A, GLN451B, GLU332A, GLU332B, GLU337A, GLU337B, GLU375A, GLU375B, GLU389A, GLU389B, GLU474A, GLU474B, HIS428A, HIS464A, HIS464B, HIS467A, HIS467B, ILE376A, ILE376B, ILE404A, ILE404B, ILE441A, ILE441B, LEU374A, LEU374B, LEU380A, LEU380B, LEU381A, LEU381B, LEU390A, LEU390B, LEU406A, LEU406B, LEU413A, LEU413B, LEU426A, LEU426B, LEU430A, LEU430B, LEU437A, LEU437B, LEU455A, LEU455B, LEU458A, LEU458B, LEU459A, LEU459B, LEU461A, LEU461B, LEU462A, LEU462B, LEU477A, LEU477B, LYS471A, LYS471B, MET379A, MET379B, MET403A, MET403B, MET410A, MET410B, MET453A, MET453B, MET460A, MET460B, MET473A, MET473B, PHE377A, PHE377B, PRO265A, PRO265B, PRO412A, PRO412B, SER333A, SER333B, SER385A, SER385B, SER408A, SER408B, SER409A, SER409B, SER423A, SER448A, SER448B, SER452A, SER452B, SER463A, SER463B, SER469A, SER469B, THR383A, THR383B, THR434A, THR434B, TRP439A, TRP439B, TYR411A, TYR411B, VAL400A, VAL400B, VAL414A, VAL414B, VAL433A, VAL433B, VAL438A, VAL438B, VAL465A, VAL465B
• A-C: ALA313A, ALA497A, ARG1C, ARG329A, ARG7C, ASN496A, ASP303A, ASP326A, ASP489A, GLN10C, GLN327A, GLU332A, GLU493A, HIS2C, HIS308A, HIS6C, ILE310A, ILE4C, LEU306A, LEU322A, LEU324A, LEU330A, LEU331A, LEU405A, LEU490A, LEU491A, LEU492A, LEU495A, LEU5C, LEU8C, LEU9C, LYS314A, LYS3C, MET309A, MET494A, PHE319A, PHE325A, SER311A, SER323A, SER333A, TRP335A, TYR488A, VAL307A, VAL320A, VAL328A
• B-D: ALA313B, ARG1D, ARG329B, ARG7D, ASP303B, ASP326B, ASP489B, GLN10D, GLN327B, GLU332B, GLU493B, HIS2D, HIS308B, HIS6D, ILE310B, ILE4D, LEU306B, LEU322B, LEU324B, LEU330B, LEU331B, LEU405B, LEU413B, LEU490B, LEU491B, LEU492B, LEU495B, LEU5D, LEU8D, LEU9D, LYS314B, LYS3D, MET309B, MET494B, PHE319B, PHE325B, SER311B, SER323B, SER333B, TRP335B, TYR488B, VAL307B, VAL320B, VAL328B