3Q97

crystal structure of human estrogen receptor alpha lbd in complex with grip peptide and two isomers of ethoxy triphenylethylene

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 47
  • Norm. En. per Res.: -4.9297
• 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	-17.7304	86.9651	-325.151	-255.9164	156	20	12	17317	0	54	69
A-C	-18.6806	-35.9971	-115.497	-170.1747	43	3	8	5754	3	20	11
B-C	0.0	0.0	-1.4159	-1.4159	8	3	0	156	0	0	0
B-D	-60.8717	-20.9451	-149.88	-231.6969	47	10	8	6838	2	23	12

Interface residues

• A-B: ALA430A, ALA430B, ALA491A, ALA505A, ALA505B, ALA546A, ALA546B, ARG434A, ARG434B, ARG477A, ARG477B, ARG503A, ARG503B, ARG515A, ARG515B, ARG548A, ARG548B, ASN455A, ASN455B, ASN519A, ASN519B, ASP426A, ASP426B, ASP473A, ASP473B, ASP480A, ASP480B, ASP484A, ASP484B, GLN498A, GLN498B, GLN499A, GLN499B, GLN500A, GLN500B, GLN502A, GLN502B, GLN506A, GLN506B, GLU385A, GLU385B, GLU419B, GLU423A, GLU423B, GLU523A, GLU523B, GLY420B, GLY457A, GLY457B, GLY521A, GLY521B, HIS373A, HIS476A, HIS476B, HIS488A, HIS488B, HIS501A, HIS501B, HIS513A, HIS513B, HIS516A, HIS516B, HIS524B, HIS547A, HIS547B, HIS5B, ILE424B, ILE451A, ILE451B, ILE452A, ILE452B, ILE475A, ILE475B, ILE482A, ILE482B, ILE487A, ILE487B, ILE510A, ILE510B, ILE514A, ILE514B, LEU308A, LEU372A, LEU428B, LEU429B, LEU448A, LEU448B, LEU454A, LEU454B, LEU469A, LEU469B, LEU479A, LEU479B, LEU486A, LEU486B, LEU497A, LEU497B, LEU504A, LEU504B, LEU507A, LEU507B, LEU508A, LEU508B, LEU509A, LEU509B, LEU511A, LEU511B, LEU544A, LEU549A, LYS472A, LYS472B, LYS481A, LYS481B, LYS520A, LYS520B, MET421B, MET427A, MET427B, MET437A, MET437B, MET438A, MET438B, MET517A, MET517B, MET522A, MET522B, PHE435B, PHE461A, PHE461B, SER433A, SER433B, SER456A, SER456B, SER512A, SER512B, SER518A, SER518B, SER527B, THR431A, THR431B, THR460A, THR460B, THR465A, THR483A, THR483B, THR485A, THR485B, THR496A, TYR459A, TYR459B, TYR526A, TYR526B, VAL376A, VAL422B, VAL458A, VAL458B
• A-C: ALA361A, ALA546A, ARG692C, ASN359A, ASP351A, ASP374A, ASP538A, ASP545A, ASP696C, GLN375A, GLN695C, GLU380A, GLU542A, HIS356A, HIS373A, HIS377A, HIS687C, HIS691C, ILE358A, ILE689C, LEU354A, LEU370A, LEU372A, LEU378A, LEU379A, LEU453A, LEU539A, LEU540A, LEU541A, LEU690C, LEU693C, LEU694C, LYS362A, LYS688C, MET357A, MET543A, PHE367A, SER537A, THR371A, TRP383A, VAL355A, VAL368A, VAL376A
• B-C: ARG692C, GLN695C, HIS5B, HIS687C, HIS691C, LEU690C, LEU694C, LYS688C
• B-D: ALA361B, ALA546B, ARG363B, ARG692D, ASN359B, ASP351B, ASP374B, ASP538B, ASP545B, ASP696D, GLN375B, GLN695D, GLU380B, GLU542B, HIS356B, HIS373B, HIS377B, HIS687D, HIS691D, ILE358B, ILE689D, LEU354B, LEU372B, LEU378B, LEU379B, LEU453B, LEU539B, LEU540B, LEU541B, LEU690D, LEU693D, LEU694D, LYS362B, LYS686D, LYS688D, MET357B, MET543B, PHE367B, SER537B, SER697D, SER698D, THR371B, TRP360B, TRP383B, VAL355B, VAL368B, VAL376B