3CKR

crystal structure of bace-1 in complex with inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 71
  • Norm. En. per Res.: -2.7306
• 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	-19.2712	-10.6156	-163.985	-193.8718	71	9	1	6688	2	25	20
B-C	-24.3105	-13.0248	-166.185	-203.5203	83	19	3	6456	0	23	21

Interface residues

• A-C: ALA355C, ALA358C, ALA97A, ARG61A, ARG64A, ARG7C, ARG96A, ASN5C, ASN92C, ASN98A, ASP130A, ASP131A, ASP138A, ASP180C, ASP4C, ASP62A, ASP83A, CYS155C, CYS359C, GLN143A, GLN153C, GLU134A, GLU1C, GLY-4C, GLY171C, GLY172C, GLY186C, GLY81A, GLY90C, HIS145A, HIS181C, HIS89C, ILE175C, ILE179C, ILE99A, LEU133A, LEU140A, LEU183C, LEU188C, LEU63A, LEU6C, LEU80A, LEU84A, LYS-5C, LYS142A, LYS65A, MET2C, PHE-2C, PHE136A, PRO135A, PRO88C, PRO91C, SER-3C, SER132A, SER139A, SER173C, SER182C, SER187C, SER357C, THR144A, THR185C, THR59A, THR82A, TYR184C, TYR342C, TYR60A, VAL-1C, VAL141A, VAL356C, VAL3C, VAL95A
• B-C: ALA250B, ALA250C, ALA251B, ALA251C, ARG205B, ARG205C, ARG297B, ARG297C, ARG366B, ARG366C, ASN209B, ASN209C, ASN278B, ASN278C, ASP212B, ASP212C, ASP363B, ASP363C, GLN211B, GLN211C, GLN294B, GLN294C, GLU207B, GLU207C, GLU255B, GLU255C, GLU364B, GLU364C, GLU371B, GLU371C, GLY210B, GLY210C, HIS362C, ILE208B, ILE208C, ILE279B, ILE279C, LEU213B, LEU213C, LEU377B, LEU377C, LYS214B, LYS214C, LYS246B, LYS246C, PHE280B, PHE280C, PHE365B, PHE365C, PHE374B, PHE374C, PRO276B, PRO276C, PRO281B, PRO281C, PRO373B, PRO373C, SER247B, SER247C, SER252B, SER252C, SER253B, SER253C, SER295B, SER295C, THR254B, THR254C, THR274B, THR274C, THR367B, THR367C, THR376B, THR376C, TRP277B, TRP277C, TYR286B, TYR286C, VAL204B, VAL204C, VAL282B, VAL282C, VAL375B, VAL375C