1XN3

crystal structure of beta-secretase bound to a long inhibitor with additional upstream residues.

• Total interactions analyzed: 10
• Total true interactions: 8
• Strongest Interaction:
  • Chains: C-I
  • Int. Res.: 101
  • Norm. En. per Res.: -3.291
• 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	0.0	-37.6753	-26.2237	-63.899	24	3	0	1059	6	7	3
A-C	0.0	-2.7651	-71.1478	-73.9129	71	0	0	3457	1	22	21
A-D	0.0	0.0	-0.3234	-0.3234	7	0	0	46	0	0	0
B-C	0.0	-4.7152	-25.9548	-30.67	43	3	0	1615	0	13	7
B-D	-20.087	-33.8889	-94.9356	-148.9115	78	2	1	4376	1	24	21
B-I	0.0	1.7509	-6.1704	-4.4195	26	4	0	996	0	7	10
C-D	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	1	0
C-I	-63.7166	1.833	-270.504	-332.3876	101	34	5	9542	0	17	20

Interface residues

• A-B: ALA313B, ASP311B, ASP317B, ASP318B, CYS269B, CYS319B, GLN143A, GLN271B, GLN316B, GLU310B, HIS145A, LEU267B, LYS142A, PRO147A, SER315B, THR144A, THR314B, THR94A, TRP270B, VAL141A, VAL146A, VAL268B, VAL312B, VAL93A
• A-C: ALA157C, ALA168C, ALA272C, ALA358C, ALA97A, ARG61A, ARG64A, ARG96A, ASN162C, ASN98A, ASP130A, ASP311C, ASP317C, ASP318C, ASP4C, ASP62A, ASP83A, CYS155C, CYS319C, CYS359C, GLN143A, GLN153C, GLN271C, GLN316C, GLN55A, GLU134A, GLU165C, GLU310C, GLU364C, GLY156C, GLY158C, GLY171C, GLY172C, GLY273C, GLY81A, HIS360C, HIS362C, LEU133A, LEU161C, LEU167C, LEU183C, LEU63A, LEU84A, LYS142A, LYS65A, PHE159C, PRO160C, PRO308C, SER132A, SER164C, SER169C, SER182C, SER22A, SER357C, SER57A, SER58A, THR144A, THR274C, THR275C, THR314C, THR59A, THR82A, THR94A, TYR320C, TYR60A, VAL170C, VAL309C, VAL361C, VAL85A, VAL93A, VAL95A
• A-D: ASN92A, ASN92D, GLU1A, HIS145D, THR94A, VAL93A, VAL93D
• B-C: ALA313B, ALA313C, ASN111B, ASN111C, ASP106B, ASP106C, ASP311B, GLN266C, GLN316C, GLN73B, GLU104B, GLU265C, GLU310B, GLU77B, GLY260C, GLY264C, GLY74B, HIS45B, HIS45C, ILE110C, LEU263C, LEU267C, LYS107B, LYS107C, LYS321C, LYS75B, LYS75C, PHE109C, PHE47B, PHE47C, PRO44B, PRO46B, PRO46C, PRO70B, SER105B, SER315B, SER315C, THR314B, THR314C, THR72B, TRP76B, VAL312B, VAL312C
• B-D: ALA157B, ALA168B, ALA272B, ALA358B, ALA97D, ARG61D, ARG64D, ARG96D, ASN162B, ASN98D, ASP130D, ASP131D, ASP311B, ASP317B, ASP318B, ASP4B, ASP62D, ASP83D, CYS155B, CYS319B, CYS359B, GLN143D, GLN153B, GLN271B, GLN316B, GLN55D, GLU134D, GLU165B, GLU310B, GLU364B, GLY156B, GLY158B, GLY171B, GLY172B, GLY273B, GLY81D, HIS360B, HIS362B, LEU133D, LEU161B, LEU167B, LEU183B, LEU56D, LEU63D, LEU80D, LEU84D, LYS142D, LYS65D, PHE159B, PRO129D, PRO160B, PRO308B, SER132D, SER164B, SER169B, SER182B, SER22D, SER315B, SER357B, SER57D, SER58D, SER86D, THR144D, THR274B, THR275B, THR314B, THR59D, THR82D, THR94D, TRP277B, TYR320B, TYR60D, VAL170B, VAL309B, VAL361B, VAL85D, VAL93D, VAL95D
• B-I: ARG307B, GLN12B, GLN266B, GLN73B, GLU265B, GLU310B, GLU3I, GLU4I, GLY11B, GLY264B, ILE110B, ILE5I, LEU161B, LEU267B, LYS107B, LYS1I, LYS321B, LYS9B, PHE47B, PRO160B, PRO308B, SER6I, THR232B, THR2I, VAL309B, VAL312B
• C-D: GLN271C, HIS145D
• C-I: ALA122C, ALA127C, ALA12I, ALA313C, ALA323C, ALA335C, ARG128C, ARG194C, ARG195C, ARG235C, ARG307C, ASN111C, ASN162C, ASN221C, ASN233C, ASN37C, ASN385C, ASN9I, ASP223C, ASP228C, ASP311C, ASP32C, CYS319C, GLN12C, GLN163C, GLN266C, GLN73C, GLU125C, GLU13I, GLU200C, GLU265C, GLU310C, GLU3I, GLU4I, GLU7I, GLY112C, GLY11C, GLY120C, GLY13C, GLY230C, GLY264C, GLY330C, GLY334C, GLY34C, GLY74C, ILE110C, ILE118C, ILE126C, ILE226C, ILE5I, LEU267C, LEU30C, LYS107C, LYS1I, LYS224C, LYS321C, LYS75C, LYS9C, PHE108C, PHE109C, PHE14I, PHE322C, PHE47C, PRO160C, PRO308C, PRO70C, SER10C, SER113C, SER225C, SER229C, SER325C, SER327C, SER35C, SER36C, SER6I, THR231C, THR232C, THR2I, THR314C, THR329C, THR33C, THR72C, TRP115C, TRP197C, TRP76C, TYR123C, TYR14C, TYR198C, TYR222C, TYR320C, TYR384C, TYR68C, TYR71C, VAL11I, VAL309C, VAL312C, VAL31C, VAL332C, VAL336C, VAL69C, VAL8I