3OHH

crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5- difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~- methyl-1h-indole-1,3- dicarboxamide

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 80
  • Norm. En. per Res.: -2.793
• 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	-39.5896	-6.6679	-177.179	-223.4365	80	9	0	6358	0	20	20

Interface residues

• A-B: ALA250A, ALA250B, ALA251A, ALA251B, ARG205A, ARG205B, ARG297A, ARG297B, ARG366A, ARG366B, ASN209A, ASN209B, ASN278A, ASN278B, ASP212A, ASP212B, ASP363A, ASP363B, GLN211A, GLN211B, GLN294A, GLU207A, GLU207B, GLU255A, GLU255B, GLU364A, GLU364B, GLU371A, GLU371B, GLY210A, GLY210B, GLY372A, GLY372B, ILE208A, ILE208B, ILE279A, ILE279B, LEU213A, LEU213B, LEU377A, LYS214A, LYS214B, LYS246A, LYS246B, PHE280A, PHE280B, PHE365A, PHE365B, PHE374A, PHE374B, PRO276A, PRO276B, PRO281A, PRO281B, PRO373A, PRO373B, SER247A, SER252A, SER252B, SER253A, SER253B, SER295A, SER295B, THR254A, THR254B, THR274B, THR367A, THR367B, THR376A, THR376B, TRP277A, TRP277B, TYR286A, TYR286B, VAL204A, VAL204B, VAL282A, VAL282B, VAL375A, VAL375B