2QA6

crystal structure of estrogen receptor alpha mutant 537s complexed with 4-(6-hydroxy-1h-indazol-3-yl)benzene-1,3-diol

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 44
  • Norm. En. per Res.: -3.4044
• 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	-9.3835	87.3214	-371.618	-293.6801	150	11	11	16747	1	54	74
A-C	-13.4929	-5.9459	-121.488	-140.9268	42	8	8	5345	0	15	7
B-D	-10.4439	-17.3854	-121.966	-149.7953	44	8	8	5594	1	20	10

Interface residues

• A-B: ALA430A, ALA430B, ALA491B, ALA505A, ALA505B, ALA546A, ALA546B, ARG412B, ARG434A, ARG434B, ARG477A, ARG477B, ARG503A, ARG503B, ARG515A, ARG515B, ARG548A, ARG548B, ASN455A, ASN455B, ASN519A, ASN519B, ASP426A, ASP426B, ASP473A, ASP473B, ASP480A, ASP480B, ASP484A, ASP484B, CYS381A, CYS381B, GLN498A, GLN498B, GLN499A, GLN499B, GLN500A, GLN500B, GLN502A, GLN502B, GLN506A, GLN506B, GLU385A, GLU385B, GLU423A, GLU423B, GLU523A, GLU523B, GLY420A, GLY457A, GLY457B, HIS377B, HIS476A, HIS476B, HIS488A, HIS501A, HIS501B, HIS513A, HIS513B, HIS516A, HIS516B, HIS547A, HIS547B, HIS550B, ILE424A, ILE451A, ILE451B, ILE452A, ILE452B, ILE475A, ILE475B, ILE482A, ILE482B, ILE487A, ILE487B, ILE510A, ILE510B, ILE514A, ILE514B, LEU428B, LEU429B, LEU448A, LEU448B, LEU454A, LEU454B, LEU462A, LEU469A, LEU469B, LEU479A, LEU479B, LEU486A, LEU486B, LEU497A, LEU497B, LEU504A, LEU504B, LEU507A, LEU507B, LEU508A, LEU508B, LEU509A, LEU509B, LEU511A, LEU511B, LEU549A, LEU549B, LYS472A, LYS472B, LYS481A, LYS481B, LYS520A, LYS520B, MET427A, MET427B, MET437A, MET437B, MET438A, MET438B, MET517A, MET517B, MET522A, MET522B, PHE425B, PHE435A, PHE435B, PHE461A, PHE461B, SER433A, SER433B, SER456A, SER456B, SER512A, SER512B, SER518A, SER518B, SER527A, THR431A, THR431B, THR460A, THR460B, THR483A, THR483B, THR485A, THR485B, TYR459A, TYR459B, TYR526B, VAL422A, VAL458A, VAL458B
• A-C: ALA361A, ALA382A, ALA546A, ARG692C, ASN359A, ASP351A, ASP374A, ASP538A, ASP696C, CYS381A, GLN375A, GLN695C, GLU380A, GLU542A, HIS356A, HIS373A, HIS377A, HIS691C, ILE358A, ILE689C, LEU354A, LEU372A, LEU378A, LEU379A, LEU453A, LEU539A, LEU540A, LEU541A, LEU690C, LEU693C, LEU694C, LYS362A, LYS688C, MET357A, MET543A, PHE367A, SER537A, THR371A, TRP383A, VAL355A, VAL368A, VAL376A
• B-D: ALA361B, ALA382B, ALA546B, ARG692D, ASN359B, ASP351B, ASP374B, ASP538B, ASP545B, ASP696D, CYS381B, GLN375B, GLN695D, GLU380B, GLU542B, HIS356B, HIS373B, HIS377B, HIS687D, HIS691D, ILE358B, ILE689D, LEU354B, LEU372B, LEU378B, LEU379B, LEU453B, LEU539B, LEU540B, LEU541B, LEU690D, LEU693D, LEU694D, LYS362B, LYS688D, MET357B, MET543B, PHE367B, SER537B, THR371B, TRP383B, VAL355B, VAL368B, VAL376B