1XN2

new substrate binding pockets for beta-secretase.

• Total interactions analyzed: 28
• Total true interactions: 11
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 88
  • Norm. En. per Res.: -3.978
• Hub Node: A(4)

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-C	-8.0553	-6.4132	-79.0709	-93.5393	61	17	3	3772	1	10	13
A-D	-10.808	-35.6704	-103.028	-149.5064	81	1	1	4701	1	25	23
A-E	-70.5972	-32.3221	-229.164	-332.0833	89	12	4	8357	1	10	12
A-G	0.0	0.0	-4.9796	-4.9796	10	1	0	269	0	1	1
B-C	-36.2002	-13.3288	-187.73	-237.259	86	8	2	6647	0	22	20
B-F	-64.1513	-57.1955	-228.716	-350.0628	88	19	5	8194	3	10	14
C-D	0.0	0.0	-0.0617	-0.0617	2	0	0	15	0	0	0
C-E	0.0	0.0	-2.6501	-2.6501	14	10	0	672	0	1	1
C-G	-62.8694	-30.6447	-212.103	-305.6171	83	14	4	7917	1	10	13
D-H	-61.2634	-28.6345	-202.512	-292.4099	81	29	4	8124	0	10	13
E-G	0.0	0.0	-0.1673	-0.1673	5	0	0	56	0	0	0

Interface residues

• A-C: ALA313A, ALA313C, ASN111A, ASN111C, ASP106A, ASP106C, ASP259C, ASP311A, ASP311C, ASP317A, ASP317C, CYS269A, CYS269C, CYS319A, CYS319C, GLN266A, GLN266C, GLN271C, GLN316C, GLN326A, GLN73A, GLN73C, GLU265A, GLU265C, GLU310A, GLY112A, GLY260C, GLY264C, GLY74A, HIS45A, ILE110A, LEU263C, LEU267A, LEU267C, LYS107A, LYS107C, LYS238A, LYS321C, LYS75A, PHE108A, PHE109A, PHE261C, PHE47A, PRO258C, PRO44A, PRO46A, PRO46C, PRO70A, SER105A, SER315A, SER315C, SER328A, THR314A, THR314C, TRP262C, TYR68A, TYR71A, VAL268A, VAL309A, VAL312A, VAL312C
• A-D: ALA157A, ALA168A, ALA272A, ALA358A, ALA97D, ARG61D, ARG64D, ARG96D, ASN162A, ASN98D, ASP130D, ASP131D, ASP311A, ASP317A, ASP318A, ASP4A, ASP62D, ASP83D, CYS155A, CYS319A, CYS359A, GLN143D, GLN153A, GLN163A, GLN271A, GLN316A, GLN55D, GLU134D, GLU165A, GLU310A, GLU364A, GLY156A, GLY158A, GLY171A, GLY172A, GLY273A, GLY81D, HIS145D, HIS360A, HIS362A, LEU133D, LEU140D, LEU161A, LEU167A, LEU183A, LEU56D, LEU63D, LEU80D, LEU84D, LYS142D, LYS65D, PHE159A, PRO129D, PRO160A, PRO308A, SER132D, SER139D, SER164A, SER169A, SER182A, SER22D, SER315A, SER357A, SER57D, SER58D, THR144D, THR274A, THR275A, THR314A, THR59D, THR82D, THR94D, TYR320A, TYR60D, VAL166A, VAL170A, VAL309A, VAL361A, VAL85D, VAL93D, VAL95D
• A-E: ALA10E, ALA122A, ALA124A, ALA127A, ALA323A, ALA335A, ARG128A, ARG195A, ARG235A, ARG307A, ASN111A, ASN162A, ASN233A, ASN37A, ASN8E, ASP130A, ASP131A, ASP228A, ASP311A, ASP32A, CYS319A, GLN12A, GLN163A, GLN266A, GLN73A, GLU11E, GLU125A, GLU265A, GLU310A, GLU6E, GLY112A, GLY11A, GLY120A, GLY13A, GLY230A, GLY260A, GLY264A, GLY334A, GLY34A, GLY74A, ILE110A, ILE118A, ILE126A, ILE226A, LEU161A, LEU267A, LEU30A, LYS107A, LYS224A, LYS321A, LYS75A, LYS9A, PHE108A, PHE109A, PHE12E, PHE261A, PHE322A, PHE47A, PRO129A, PRO160A, PRO308A, PRO70A, SER10A, SER113A, SER229A, SER325A, SER35A, SER36A, SER5E, THR231A, THR232A, THR329A, THR33A, THR72A, TRP115A, TRP197A, TRP3E, TRP4E, TYR14A, TYR198A, TYR320A, TYR68A, TYR71A, VAL309A, VAL312A, VAL31A, VAL332A, VAL69A, VAL7E
• A-G: ASN111A, GLN73A, GLU265A, GLU6G, LYS107A, LYS321A, PHE47A, SER5G, TRP3G, TRP4G
• B-C: ALA250B, ALA250C, ALA251B, ALA251C, ARG205B, ARG205C, ARG297B, ARG297C, ARG366B, ARG366C, ASN209B, ASN209C, ASN278B, ASN278C, ASN293B, ASN293C, ASP212B, ASP212C, ASP363B, ASP363C, GLN211B, GLN211C, GLN294B, GLN294C, GLU207B, GLU207C, GLU255B, GLU255C, GLU364B, GLU364C, GLU371B, GLU371C, GLY210B, GLY210C, GLY372B, GLY372C, ILE208B, ILE208C, ILE279B, ILE279C, LEU213B, LEU213C, LEU377B, LEU377C, LYS214B, LYS214C, LYS246B, LYS246C, PHE280B, PHE280C, PHE365B, PHE365C, PHE374B, PHE374C, PRO276B, PRO276C, PRO281B, PRO281C, PRO373B, PRO373C, SER247B, SER247C, SER252B, SER252C, SER253B, SER253C, SER295B, SER295C, THR254B, THR254C, THR274B, THR274C, THR367B, THR367C, THR376B, THR376C, TRP277B, TRP277C, TYR286B, TYR286C, VAL204B, VAL204C, VAL282B, VAL282C, VAL375B, VAL375C
• B-F: ALA10F, ALA122B, ALA124B, ALA127B, ALA323B, ALA335B, ARG128B, ARG195B, ARG235B, ARG307B, ASN111B, ASN162B, ASN233B, ASN37B, ASN8F, ASP130B, ASP131B, ASP228B, ASP311B, ASP32B, CYS319B, GLN12B, GLN163B, GLN266B, GLN73B, GLU11F, GLU125B, GLU265B, GLU310B, GLU6F, GLY112B, GLY11B, GLY120B, GLY13B, GLY230B, GLY260B, GLY264B, GLY334B, GLY34B, GLY74B, ILE110B, ILE118B, ILE126B, ILE226B, LEU161B, LEU267B, LEU30B, LYS107B, LYS224B, LYS321B, LYS75B, LYS9B, PHE108B, PHE109B, PHE12F, PHE261B, PHE322B, PHE47B, PRO129B, PRO308B, PRO70B, SER10B, SER113B, SER229B, SER325B, SER35B, SER36B, SER5F, THR231B, THR232B, THR329B, THR33B, THR72B, TRP115B, TRP197B, TRP3F, TRP4F, TYR14B, TYR198B, TYR68B, TYR71B, VAL309B, VAL312B, VAL31B, VAL332B, VAL336B, VAL69B, VAL7F
• C-D: GLN271C, HIS145D
• C-E: ALA313C, ASP311C, CYS319C, GLN266C, GLU11E, GLU265C, GLU310C, LEU267C, LYS107C, SER5E, THR314C, TRP3E, TRP4E, VAL312C
• C-G: ALA10G, ALA122C, ALA124C, ALA127C, ALA323C, ALA335C, ARG128C, ARG195C, ARG235C, ARG307C, ASN111C, ASN233C, ASN37C, ASN8G, ASP130C, ASP131C, ASP228C, ASP311C, ASP32C, GLN12C, GLN266C, GLN73C, GLU11G, GLU125C, GLU265C, GLU310C, GLU6G, GLY11C, GLY120C, GLY13C, GLY230C, GLY260C, GLY264C, GLY334C, GLY34C, GLY74C, ILE110C, ILE118C, ILE126C, ILE226C, LEU267C, LEU30C, LYS107C, LYS224C, LYS321C, LYS75C, LYS9C, PHE108C, PHE109C, PHE12G, PHE261C, PHE322C, PHE47C, PRO129C, PRO308C, PRO70C, SER10C, SER113C, SER229C, SER325C, SER35C, SER36C, SER5G, THR231C, THR232C, THR329C, THR33C, THR72C, TRP115C, TRP197C, TRP3G, TRP4G, TYR14C, TYR198C, TYR68C, TYR71C, VAL309C, VAL312C, VAL31C, VAL332C, VAL336C, VAL69C, VAL7G
• D-H: ALA10H, ALA122D, ALA124D, ALA127D, ALA323D, ALA335D, ARG128D, ARG195D, ARG235D, ARG307D, ASN111D, ASN233D, ASN37D, ASN8H, ASP130D, ASP131D, ASP228D, ASP311D, ASP32D, CYS319D, GLN12D, GLN266D, GLN73D, GLU11H, GLU125D, GLU265D, GLU310D, GLU6H, GLY11D, GLY120D, GLY13D, GLY230D, GLY264D, GLY334D, GLY34D, GLY74D, ILE110D, ILE118D, ILE126D, ILE226D, LEU267D, LEU30D, LYS107D, LYS224D, LYS321D, LYS75D, LYS9D, PHE108D, PHE109D, PHE12H, PHE322D, PRO160D, PRO308D, PRO70D, SER10D, SER113D, SER229D, SER325D, SER35D, SER36D, SER5H, THR231D, THR232D, THR329D, THR33D, THR72D, TRP115D, TRP197D, TRP3H, TRP4H, TYR14D, TYR198D, TYR68D, TYR71D, VAL309D, VAL312D, VAL31D, VAL332D, VAL336D, VAL69D, VAL7H
• E-G: SER5E, TRP3E, TRP3G, TRP4E, TRP4G