2Q11

structure of bace complexed to compound 1

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 67
  • Norm. En. per Res.: -2.2893
• 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	-22.8497	-2.4781	-114.109	-139.4369	67	12	1	5882	0	19	15
A-C	-15.7113	-10.3715	-127.299	-153.3818	67	7	1	6045	0	18	16

Interface residues

• A-B: ALA355A, ALA358A, ALA97B, ARG61B, ARG64B, ARG96B, ASN5A, ASN98B, ASP138B, ASP180A, ASP4A, ASP62B, ASP83B, CYS155A, CYS359A, GLN143B, GLN153A, GLN92A, GLU134B, GLU1A, GLY171A, GLY172A, GLY186A, GLY66B, GLY81B, GLY90A, HIS145B, HIS181A, HIS89A, ILE175A, ILE179A, ILE99B, LEU133B, 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, VAL170A, VAL356A, VAL3A, VAL93A, VAL95B
• A-C: ALA355C, ALA358C, ALA97A, ARG61A, ARG64A, ARG96A, ASN5C, ASN98A, ASP138A, ASP180C, ASP4C, ASP62A, ASP83A, CYS155C, CYS359C, GLN143A, GLN153C, GLN92C, GLU134A, GLU1C, GLY171C, GLY172C, GLY186C, GLY81A, GLY90C, HIS145A, HIS181C, HIS89C, ILE175C, ILE179C, ILE99A, LEU133A, LEU140A, LEU183C, LEU188C, LEU63A, LEU6C, LEU80A, LEU84A, LYS142A, LYS65A, MET2C, PHE-1C, PHE136A, PRO135A, PRO88C, PRO91C, SER-2C, SER132A, SER139A, SER173C, SER182C, SER187C, SER58A, THR144A, THR185C, THR59A, THR82A, TYR184C, TYR342C, TYR60A, VAL0C, VAL141A, VAL170C, VAL356C, VAL3C, VAL95A