1M4H

crystal structure of beta-secretase complexed with inhibitor om00-3

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 70
  • Norm. En. per Res.: -4.1579
• 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	-6.0106	-29.576	-86.7401	-122.3267	77	1	1	4124	1	23	18
A-C	-51.218	-57.8047	-182.03	-291.0527	70	18	4	6655	3	15	15
B-D	-41.4062	-62.9374	-176.849	-281.1926	70	13	4	6643	3	15	17

Interface residues

• A-B: ALA157A, ALA168A, ALA272A, ALA358A, ALA97B, ARG61B, ARG64B, ARG96B, ASN162A, ASN98B, ASP130B, ASP131B, ASP311A, ASP317A, ASP318A, ASP4A, ASP62B, ASP83B, CYS155A, CYS319A, CYS359A, GLN143B, GLN153A, GLN271A, GLN316A, GLN55B, GLU134B, GLU165A, GLU310A, GLU364A, GLY156A, GLY158A, GLY171A, GLY172A, GLY273A, GLY81B, HIS360A, LEU133B, LEU154A, LEU161A, LEU167A, LEU183A, LEU56B, LEU63B, LEU80B, LEU84B, LYS142B, LYS65B, PHE159A, PRO129B, PRO160A, PRO308A, SER132B, SER164A, SER169A, SER173A, SER22B, SER315A, SER57B, SER58B, THR144B, THR274A, THR275A, THR314A, THR59B, THR82B, THR94B, TYR14A, TYR320A, TYR60B, VAL170A, VAL309A, VAL361A, VAL3A, VAL85B, VAL93B, VAL95B
• A-C: ALA122A, ALA124A, ALA127A, ALA323A, ALA335A, ARG128A, ARG195A, ARG235A, ARG307A, ASN233A, ASN37A, ASP130A, ASP131A, ASP228A, ASP32A, ASP3C, GLN12A, GLN73A, GLU125A, GLU1C, GLU6C, GLY11A, GLY120A, GLY13A, GLY230A, GLY334A, GLY34A, GLY74A, ILE110A, ILE118A, ILE126A, ILE226A, LEU2C, LEU30A, LYS107A, LYS224A, LYS321A, LYS75A, LYS9A, PHE108A, PHE109A, PHE7C, PRO129A, PRO70A, SER10A, SER113A, SER229A, SER325A, SER35A, SER36A, THR231A, THR232A, THR329A, THR33A, THR72A, TRP115A, TRP197A, TRP76A, TYR123A, TYR14A, TYR15A, TYR198A, TYR68A, TYR71A, VAL309A, VAL31A, VAL332A, VAL336A, VAL5C, VAL69A
• B-D: ALA122B, ALA124B, ALA127B, ALA323B, ALA335B, ARG128B, ARG195B, ARG235B, ARG307B, ASN233B, ASN37B, ASP130B, ASP131B, ASP228B, ASP32B, ASP3D, GLN12B, GLN73B, GLU125B, GLU1D, GLU6D, GLY11B, GLY120B, GLY13B, GLY230B, GLY264B, GLY334B, GLY34B, GLY74B, ILE110B, ILE118B, ILE126B, ILE226B, LEU2D, LEU30B, LYS107B, LYS224B, LYS321B, LYS75B, LYS9B, PHE108B, PHE109B, PHE7D, PRO70B, SER10B, SER113B, SER229B, SER325B, SER327B, SER35B, SER36B, THR231B, THR232B, THR329B, THR33B, THR72B, TRP115B, TRP197B, TRP76B, TYR123B, TYR14B, TYR198B, TYR68B, TYR71B, VAL309B, VAL31B, VAL332B, VAL336B, VAL5D, VAL69B