3HW1

structure of bace (beta secretase) in complex with ligand ev2

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 69
  • Norm. En. per Res.: -1.967
• 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-C	-2.4739	21.1341	-154.385	-135.7248	69	6	1	6198	0	20	15
B-C	-19.7057	7.799	-136.394	-148.3007	88	8	0	5631	4	44	46

Interface residues

• A-C: ALA355C, ALA358C, ALA97A, ARG61A, ARG64A, ARG7C, ARG96A, ASN148A, ASN5C, ASN92C, ASN98A, ASP130A, ASP138A, ASP180C, ASP4C, ASP62A, ASP83A, CYS155C, CYS359C, GLN143A, GLN153C, GLU134A, GLU1C, GLY-3C, GLY172C, GLY186C, GLY66A, GLY81A, GLY90C, HIS181C, HIS89C, ILE175C, ILE179C, ILE99A, LEU133A, LEU140A, LEU183C, LEU188C, LEU63A, LEU80A, LEU84A, LYS142A, LYS65A, MET2C, PHE-1C, PHE136A, PRO129A, PRO135A, PRO88C, PRO91C, SER-2C, SER132A, SER139A, SER173C, SER182C, SER187C, THR-4C, THR144A, THR185C, THR82A, TYR184C, TYR342C, TYR60A, VAL0C, VAL141A, VAL356C, VAL3C, VAL93C, VAL95A
• B-C: ALA124B, ALA127B, ARG128B, ARG128C, ARG194B, ARG194C, ARG195B, ARG195C, ARG235C, ARG64C, ASN385B, ASN385C, ASP106C, ASP130B, ASP130C, ASP131B, ASP131C, ASP216B, ASP223B, ASP223C, ASP378B, ASP381B, CYS217B, CYS382B, GLN326B, GLN326C, GLN73C, GLU104C, GLU125B, GLU219B, GLU219C, GLU242B, GLU242C, GLU77B, GLU77C, GLY330C, GLY383B, GLY383C, GLY66B, GLY66C, GLY74C, GLY78C, ILE126B, LEU133C, LEU80C, LYS218B, LYS218C, LYS224B, LYS224C, LYS238B, LYS238C, LYS239B, LYS239C, LYS65B, LYS65C, LYS75B, LYS75C, MET215B, PHE241B, PRO129B, PRO129C, PRO237B, PRO237C, PRO70B, PRO70C, SER132B, SER132C, SER327C, SER328B, SER328C, THR329C, THR72C, TRP197B, TRP197C, TYR198B, TYR198C, TYR222B, TYR222C, TYR384B, TYR384C, TYR68B, TYR68C, TYR71C, VAL240B, VAL67B, VAL67C, VAL69B, VAL69C