1YM4

crystal structure of human beta secretase complexed with nvp-amk640

• Total interactions analyzed: 15
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-X
  • Int. Res.: 59
  • Norm. En. per Res.: -3.6698
• 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	-19.5931	-7.7964	-132.542	-159.9315	66	11	1	6083	4	20	15
A-C	-5.822	-9.43	-99.6902	-114.9422	84	5	1	5328	6	51	45
A-X	-42.2648	-48.7054	-125.548	-216.5182	59	10	3	4304	4	5	5
B-Y	-34.9228	-35.8871	-124.581	-195.3909	60	12	3	4310	2	5	6
C-Z	-11.9741	-31.6542	-114.112	-157.7402	55	14	1	4172	2	5	6

Interface residues

• A-B: ALA355A, ALA358A, ALA97B, ARG61B, ARG64B, ARG96B, ASN5A, ASN92A, ASN98B, ASP130B, ASP138B, ASP180A, ASP4A, ASP62B, ASP83B, CYS155A, CYS359A, GLN143B, GLN153A, GLU134B, GLU1A, GLY-3A, GLY172A, GLY186A, GLY81B, GLY90A, HIS145B, HIS181A, HIS89A, ILE175A, ILE179A, ILE99B, LEU133B, LEU140B, LEU183A, LEU188A, LEU63B, LEU80B, LEU84B, LYS142B, LYS65B, MET2A, PHE-1A, PHE136B, PRO135B, PRO88A, PRO91A, SER-2A, SER132B, SER139B, SER173A, SER182A, SER187A, SER357A, THR144B, THR185A, THR59B, THR82B, TYR184A, TYR342A, TYR60B, VAL0A, VAL141B, VAL356A, VAL3A, VAL95B
• A-C: ALA127A, ALA127C, ARG128A, ARG128C, ARG195A, ARG235A, ASN385A, ASN385C, ASP106A, ASP106C, ASP130A, ASP130C, ASP131A, ASP131C, ASP216A, ASP216C, ASP223A, ASP223C, GLN326A, GLN326C, GLU104A, GLU104C, GLU125A, GLU125C, GLU219A, GLU219C, GLU242A, GLU242C, GLU77A, GLU77C, GLU79C, GLY330A, GLY330C, GLY66A, GLY66C, ILE126A, ILE126C, LEU236A, LEU236C, LEU263A, LEU80A, LEU80C, LYS107C, LYS218A, LYS218C, LYS224A, LYS238A, LYS238C, LYS239A, LYS239C, LYS65A, LYS65C, LYS75A, LYS75C, MET215A, MET215C, PHE241A, PRO129A, PRO129C, PRO237A, PRO237C, PRO70A, PRO70C, SER327A, SER327C, SER328A, SER328C, THR103A, THR103C, THR329A, THR329C, TRP76C, TYR220C, TYR222A, TYR222C, TYR384A, TYR384C, TYR68A, TYR68C, VAL240C, VAL67A, VAL67C, VAL69A, VAL69C
• A-X: ALA122A, ALA127A, ALA323A, ALA335A, ALA5X, ARG128A, ARG235A, ARG307A, ASN233A, ASN37A, ASN3X, ASP228A, ASP32A, GLN12A, GLN73A, GLU1X, GLY11A, GLY120A, GLY13A, GLY230A, GLY264A, GLY334A, GLY34A, GLY74A, ILE110A, ILE118A, ILE126A, ILE226A, LEU30A, LYS107A, LYS224A, LYS321A, LYS9A, PHE108A, PHE109A, PRO70A, SER10A, SER113A, SER229A, SER325A, SER327A, SER35A, SER36A, THR231A, THR232A, THR329A, THR33A, THR72A, TRP115A, TRP197A, TYR123A, TYR14A, TYR198A, TYR71A, VAL2X, VAL309A, VAL31A, VAL332A, VAL69A
• B-Y: ALA122B, ALA127B, ALA323B, ALA335B, ALA5Y, ARG128B, ARG235B, ARG307B, ASN233B, ASN37B, ASN3Y, ASP228B, ASP32B, GLN12B, GLN73B, GLU1Y, GLY11B, GLY120B, GLY13B, GLY230B, GLY264B, GLY334B, GLY34B, GLY74B, ILE110B, ILE118B, ILE126B, ILE226B, LEU30B, LYS107B, LYS224B, LYS321B, LYS9B, PHE108B, PRO70B, SER10B, SER113B, SER229B, SER325B, SER327B, SER35B, SER36B, THR231B, THR232B, THR329B, THR33B, THR72B, TRP115B, TRP197B, TRP76B, TYR123B, TYR14B, TYR198B, TYR71B, VAL2Y, VAL309B, VAL31B, VAL332B, VAL336B, VAL69B
• C-Z: ALA122C, ALA127C, ALA323C, ALA335C, ALA5Z, ARG128C, ARG235C, ARG307C, ASN233C, ASN37C, ASN3Z, ASP228C, ASP32C, GLN12C, GLN326C, GLN73C, GLU1Z, GLY11C, GLY13C, GLY230C, GLY334C, GLY34C, GLY74C, ILE110C, ILE118C, ILE126C, ILE226C, LEU30C, LYS107C, LYS224C, LYS321C, LYS9C, PHE108C, PRO70C, SER10C, SER113C, SER229C, SER325C, SER327C, SER35C, SER36C, THR231C, THR232C, THR329C, THR33C, THR72C, TRP115C, TRP197C, TYR14C, TYR198C, TYR71C, VAL2Z, VAL309C, VAL332C, VAL69C