2EWY

crystal structure of human bace2 in complex with a hydroxyethylenamine transition-state inhibitor

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 117
  • Norm. En. per Res.: -3.2135
• 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	-58.8801	0.0	-285.612	-344.4921	117	19	3	11827	0	4	6
A-C	-11.5539	-12.3683	-85.8355	-109.7578	64	2	1	3764	3	14	17
B-C	-5.3207	21.3441	-45.7754	-29.752	32	0	0	1782	0	0	2
B-D	-21.2749	-14.3757	-102.37	-138.0206	64	10	1	4198	3	13	17
C-D	-78.6076	0.0	-297.374	-375.9816	117	17	3	12009	0	4	6

Interface residues

• A-B: ALA281A, ALA281B, ALA325A, ALA325B, ARG248A, ARG248B, ARG28A, ARG28B, ARG333A, ARG333B, ASN123A, ASN123B, ASN285A, ASN285B, ASN328A, ASN328B, ASP25A, ASP25B, ASP272A, ASP272B, CYS282A, CYS282B, CYS331A, CYS331B, GLN279A, GLN279B, GLN320A, GLN320B, GLN89A, GLN89B, GLU122A, GLU122B, GLU269A, GLU269B, GLU287A, GLU287B, GLU330A, GLU330B, GLY128A, GLY128B, GLY273A, GLY273B, GLY277A, GLY277B, GLY27A, GLY27B, GLY29A, GLY29B, GLY324A, GLY324B, GLY326A, GLY326B, GLY90A, GLY90B, HIS61A, HIS61B, ILE129A, ILE129B, LEU126A, LEU126B, LEU246A, LEU246B, LEU280A, LEU280B, LEU327A, LEU327B, LYS130A, LYS130B, MET322A, MET322B, MET323A, MET323B, PHE124A, PHE124B, PHE125A, PHE125B, PHE270A, PHE270B, PHE274A, PHE274B, PRO127A, PRO127B, PRO321A, PRO321B, SER26A, SER26B, SER271A, SER271B, SER278A, SER278B, SER286A, SER286B, SER337A, SER337B, SER62A, SER62B, THR244A, THR244B, THR245A, THR245B, THR276A, THR284A, THR284B, THR288A, THR288B, THR88A, THR88B, TRP275A, TRP275B, TRP283A, TRP283B, TYR329A, TYR329B, TYR332A, TYR332B, TYR63A, TYR63B
• A-C: ALA264C, ARG263C, ARG307C, ARG310C, ASN123A, ASN227C, ASN341A, ASP390C, ASP82A, GLN224C, GLN89A, GLU120A, GLU122A, GLU220C, GLU381C, GLU389C, GLY222C, GLY223C, GLY384C, GLY80A, GLY90A, GLY94A, ILE221C, ILE382C, LEU314C, LYS144A, LYS218C, LYS295C, LYS79A, LYS86A, PHE119A, PHE293C, PHE309C, PHE386C, PHE81A, PHE95A, PRO145A, PRO294C, PRO385C, SER121A, SER146A, SER147A, SER148A, SER225C, SER291C, SER297C, SER308C, SER383C, SER387C, SER91A, THR312C, THR340A, THR388C, THR84A, THR88A, THR93A, TRP202C, TRP92A, TYR299C, TYR87A, VAL391C, VAL83A, VAL85A, VAL96A
• B-C: ALA264B, ALA264C, ASN285B, ASN285C, GLU269B, GLU269C, GLU287B, GLU287C, ILE267B, ILE267C, PHE293B, PHE293C, PRO268B, PRO268C, PRO289B, PRO289C, SER265B, SER265C, SER286B, SER286C, SER291B, SER291C, THR284B, THR284C, THR288B, THR288C, TRP283B, TRP283C, TRP290B, TRP290C, TYR292B, TYR292C
• B-D: ALA264B, ARG263B, ARG307B, ARG310B, ASN123D, ASN227B, ASN341D, ASP390B, ASP82D, GLN224B, GLN89D, GLU120D, GLU122D, GLU220B, GLU381B, GLU389B, GLY222B, GLY223B, GLY384B, GLY80D, GLY90D, GLY94D, ILE221B, ILE382B, LEU314B, LYS144D, LYS218B, LYS295B, LYS79D, LYS86D, PHE119D, PHE293B, PHE309B, PHE386B, PHE81D, PHE95D, PRO145D, PRO294B, PRO385B, SER121D, SER146D, SER147D, SER225B, SER291B, SER297B, SER306B, SER308B, SER383B, SER387B, SER91D, THR312B, THR340D, THR388B, THR84D, THR88D, THR93D, TRP202B, TRP92D, TYR299B, TYR87D, VAL391B, VAL83D, VAL85D, VAL96D
• C-D: ALA281C, ALA281D, ALA325C, ALA325D, ARG248C, ARG248D, ARG28C, ARG28D, ARG333C, ARG333D, ASN123C, ASN123D, ASN285C, ASN285D, ASN328C, ASN328D, ASP25C, ASP25D, ASP272C, ASP272D, CYS282C, CYS282D, CYS331C, CYS331D, GLN279C, GLN279D, GLN320C, GLN320D, GLN89C, GLN89D, GLU122C, GLU122D, GLU269C, GLU269D, GLU287D, GLU330C, GLU330D, GLY128C, GLY128D, GLY273C, GLY273D, GLY277C, GLY277D, GLY27C, GLY27D, GLY29C, GLY29D, GLY324C, GLY324D, GLY326C, GLY326D, GLY90C, GLY90D, HIS61C, HIS61D, ILE129C, ILE129D, LEU126C, LEU126D, LEU246C, LEU246D, LEU280C, LEU280D, LEU327C, LEU327D, LYS130C, MET322C, MET322D, MET323C, MET323D, PHE124C, PHE124D, PHE125C, PHE125D, PHE270C, PHE270D, PHE274C, PHE274D, PHE334D, PRO127C, PRO127D, PRO321C, PRO321D, SER26C, SER26D, SER271C, SER271D, SER278C, SER278D, SER286C, SER286D, SER337C, SER337D, SER62C, SER62D, THR244C, THR244D, THR245C, THR245D, THR276D, THR284C, THR284D, THR288C, THR288D, THR88C, THR88D, TRP131C, TRP275C, TRP275D, TRP283C, TRP283D, TYR329C, TYR329D, TYR332C, TYR332D, TYR63C, TYR63D