3MSJ

structure of bace (beta secretase) in complex with inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 70
  • Norm. En. per Res.: -2.0333
• Hub Node: A(1)

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	-19.2005	34.9085	-158.038	-142.33	70	7	1	6492	0	21	15
B-C	-7.2703	33.1416	-132.215	-106.3437	91	5	0	5638	3	47	46

Interface residues

• A-B: ALA355B, ALA358B, ALA97A, ARG61A, ARG64A, ARG7B, ARG96A, ASN5B, ASN92B, ASN98A, ASP130A, ASP138A, ASP180B, ASP4B, ASP62A, ASP83A, CYS155B, CYS359B, GLN143A, GLN153B, GLU134A, GLU1B, GLY-3B, GLY172B, GLY186B, GLY66A, GLY81A, GLY90B, HIS145A, HIS181B, HIS89B, ILE175B, ILE179B, ILE99A, LEU133A, LEU140A, LEU183B, LEU188B, LEU63A, LEU80A, LEU84A, LYS142A, LYS65A, MET2B, PHE-1B, PHE136A, PRO129A, PRO135A, PRO88B, PRO91B, SER-2B, SER132A, SER139A, SER173B, SER182B, SER187B, THR-4B, THR144A, THR185B, THR59A, THR82A, TYR184B, TYR342B, TYR60A, VAL0B, VAL141A, VAL356B, VAL3B, VAL93B, VAL95A
• B-C: ALA124C, ALA127C, ALA243C, ARG128B, ARG128C, ARG194B, ARG194C, ARG195B, ARG195C, ARG235B, ARG64B, ASN385B, ASN385C, ASP130B, ASP130C, ASP131B, ASP131C, ASP216C, ASP223B, ASP223C, ASP381C, CYS217C, GLN326B, GLN326C, GLN73B, GLU104B, GLU104C, GLU125C, GLU219B, GLU219C, GLU242B, GLU242C, GLU77B, GLU77C, GLU79B, GLU79C, GLY330B, GLY383B, GLY383C, GLY66B, GLY66C, GLY74B, GLY78B, GLY78C, ILE126C, LEU133B, LEU80B, LYS218B, LYS218C, LYS224B, LYS238B, LYS238C, LYS239B, LYS239C, LYS65B, LYS65C, LYS75B, LYS75C, MET215C, PHE241C, PRO129B, PRO129C, PRO237B, PRO237C, PRO70B, PRO70C, SER132B, SER132C, SER327B, SER328B, SER328C, THR329B, THR72B, THR72C, TRP197B, TRP197C, TYR198B, TYR220C, TYR222B, TYR222C, TYR384B, TYR384C, TYR68B, TYR68C, TYR71B, TYR71C, VAL240C, VAL67B, VAL67C, VAL69B, VAL69C