1XQC

x-ray structure of eralpha lbd bound to a tetrahydroisoquinoline serm ligand at 2.05a resolution

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 144
  • Norm. En. per Res.: -2.1054
• Hub Node: A(3)

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	-12.1802	86.4497	-356.325	-282.0555	143	22	10	16633	0	40	54
A-C	0.0	14.7906	-63.0671	-48.2765	26	0	3	2561	0	10	10
A-D	0.0	0.0	-0.6389	-0.6389	6	0	0	66	0	3	0
B-C	-10.4086	-21.6386	-19.4961	-51.5433	35	6	0	1161	1	14	15
C-D	-19.7199	86.2258	-369.685	-303.1791	144	16	11	16316	0	42	56

Interface residues

• A-B: ALA430A, ALA430B, ALA491B, ALA505A, ALA505B, ARG412B, ARG434A, ARG434B, ARG436B, ARG477A, ARG477B, ARG503A, ARG503B, ARG515A, ARG515B, ASN455A, ASN455B, ASN519A, ASN519B, ASP426A, ASP426B, ASP473A, ASP473B, ASP480A, ASP480B, ASP484A, ASP484B, GLN498A, GLN498B, GLN499A, GLN499B, GLN500A, GLN500B, GLN502A, GLN502B, GLN506A, GLN506B, GLU385A, GLU385B, GLU423A, GLU423B, GLU523A, GLU523B, GLY457A, GLY457B, HIS377B, HIS476A, HIS476B, HIS488B, HIS501A, HIS501B, HIS513A, HIS513B, HIS516A, HIS516B, ILE424A, ILE424B, ILE451A, ILE451B, ILE452A, ILE452B, ILE475A, ILE475B, ILE482A, ILE482B, ILE487A, ILE487B, ILE510A, ILE510B, ILE514A, ILE514B, LEU308A, LEU428A, LEU428B, LEU429B, LEU448A, LEU448B, LEU454A, LEU454B, LEU469A, LEU469B, LEU479A, LEU479B, LEU486A, LEU486B, LEU497A, LEU497B, LEU504A, LEU504B, LEU507A, LEU507B, LEU508A, LEU508B, LEU509A, LEU509B, LEU511A, LEU511B, LYS472A, LYS472B, LYS481A, LYS481B, LYS520A, LYS520B, MET427A, MET427B, MET437A, MET437B, MET438A, MET438B, MET517A, MET517B, MET522A, MET522B, PHE435A, PHE435B, PHE461A, PHE461B, SER381A, SER381B, SER432B, SER433A, SER433B, SER456A, SER456B, SER464A, SER464B, SER512A, SER512B, SER518A, SER518B, THR431A, THR431B, THR460A, THR460B, THR483A, THR483B, THR485A, THR496A, TYR459A, TYR459B, TYR526A, VAL458A, VAL458B
• A-C: ARG477C, ASP351A, ASP473C, ASP538A, GLU380A, GLU470C, GLU471C, GLU523A, HIS524A, LEU466C, LEU469C, LEU525A, LEU536A, LEU539A, LYS467C, LYS472C, MET522A, MET528A, PRO535A, SER464C, SER468C, SER527A, THR465C, TRP383A, TYR526A, TYR537A
• A-D: ARG436D, ASP538A, GLU542A, LEU539A, MET437D, PRO535A
• B-C: ALA307C, ALA318C, ARG363C, ARG412B, ARG548C, ASN413B, ASP369C, GLN314C, GLN375C, GLU419B, GLU423B, GLU523B, GLY415B, GLY420B, HIS474C, HIS524B, LEU308C, LEU310C, LEU370C, LEU372C, LEU544C, LYS362C, LYS416B, LYS467C, LYS520B, MET343B, PHE367C, PRO365C, SER309C, SER341B, SER417B, THR371C, VAL368C, VAL418B, VAL422B
• C-D: ALA430C, ALA430D, ALA491C, ALA491D, ALA505C, ALA505D, ARG412C, ARG412D, ARG434C, ARG434D, ARG477C, ARG477D, ARG503C, ARG503D, ARG515C, ARG515D, ASN455C, ASN455D, ASN519C, ASN519D, ASP426C, ASP426D, ASP473C, ASP473D, ASP480C, ASP480D, ASP484C, ASP484D, GLN498C, GLN498D, GLN499C, GLN499D, GLN500C, GLN500D, GLN502C, GLN502D, GLN506C, GLN506D, GLU385C, GLU385D, GLU423C, GLU423D, GLU523C, GLU523D, GLY457C, GLY457D, HIS377C, HIS377D, HIS476C, HIS476D, HIS501C, HIS501D, HIS513C, HIS513D, HIS516C, HIS516D, ILE424C, ILE424D, ILE451C, ILE451D, ILE452C, ILE452D, ILE475C, ILE482C, ILE482D, ILE487C, ILE487D, ILE510C, ILE510D, ILE514C, ILE514D, LEU428D, LEU429D, LEU448C, LEU448D, LEU454C, LEU454D, LEU469C, LEU469D, LEU479C, LEU479D, LEU486C, LEU486D, LEU497C, LEU497D, LEU504C, LEU504D, LEU507C, LEU507D, LEU508C, LEU508D, LEU509C, LEU509D, LEU511C, LEU511D, LYS472C, LYS472D, LYS481C, LYS481D, LYS520C, LYS520D, MET427C, MET427D, MET437C, MET437D, MET438C, MET438D, MET490C, MET490D, MET517C, MET517D, MET522C, MET522D, PHE435C, PHE435D, PHE461C, PHE461D, SER381C, SER381D, SER432D, SER433C, SER433D, SER456C, SER456D, SER464C, SER464D, SER512C, SER512D, SER518C, SER518D, THR431C, THR431D, THR460C, THR460D, THR483C, THR483D, THR485C, THR496C, THR496D, TYR459C, TYR459D, TYR526C, VAL458C, VAL458D