3SKG

crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with (2s)-2-((3r)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-n- ((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3- isoquinolinyl)ethyl)-4-phenylbutanamide

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 84
  • Norm. En. per Res.: -2.4729
• Hub Node: B(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	-20.2667	-12.6512	-174.229	-207.1469	86	14	2	6681	0	20	22
B-D	-6.9155	-21.2107	-21.8709	-49.9971	22	2	0	722	2	11	5
B-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	2	2
D-E	-21.5057	-9.0616	-177.154	-207.7213	84	11	1	6702	0	21	22

Interface residues

• A-B: ALA250A, ALA250B, ALA251A, ALA251B, ARG205A, ARG205B, ARG297A, ARG297B, ARG366A, ARG366B, ASN209A, ASN209B, ASN278A, ASN278B, ASP212A, ASP212B, ASP363A, ASP363B, GLN211A, GLN211B, GLU207A, GLU207B, GLU255A, GLU255B, GLU364A, GLU364B, GLU371A, GLU371B, GLY210A, GLY210B, GLY372A, GLY372B, HIS362A, ILE208A, ILE208B, ILE279A, ILE279B, LEU213A, LEU213B, LEU377A, LEU377B, LYS214A, LYS214B, LYS246A, LYS246B, MET379A, MET379B, PHE280A, PHE280B, PHE296A, PHE365A, PHE365B, PHE374A, PHE374B, PRO276A, PRO276B, PRO281A, PRO281B, PRO373A, PRO373B, SER247A, SER247B, SER252A, SER252B, SER253A, SER253B, SER295A, SER295B, THR254A, THR254B, THR274A, THR274B, THR367A, THR367B, THR376A, THR376B, TRP277A, TRP277B, TYR286A, TYR286B, VAL204A, VAL204B, VAL282A, VAL282B, VAL375A, VAL375B
• B-D: ALA272D, ASP259D, ASP311D, ASP317D, ASP318D, CYS269D, CYS319D, GLN143B, GLN266D, GLN271D, GLN316D, HIS145B, LYS142B, PRO147B, PRO258D, SER315D, THR144B, THR274D, TRP270D, VAL146B, VAL268D, VAL312D
• B-E: LYS238E, VAL291B
• D-E: ALA250D, ALA250E, ALA251D, ALA251E, ARG205D, ARG205E, ARG297D, ARG297E, ARG366D, ARG366E, ASN209D, ASN209E, ASN278D, ASN278E, ASP212D, ASP212E, ASP363D, ASP363E, GLN211D, GLN211E, GLU207D, GLU207E, GLU255D, GLU255E, GLU364D, GLU364E, GLU371D, GLU371E, GLY210D, GLY210E, GLY372D, GLY372E, ILE208D, ILE208E, ILE279D, ILE279E, LEU213D, LEU213E, LEU377D, LEU377E, LYS214D, LYS214E, LYS246D, LYS246E, MET379D, MET379E, PHE280D, PHE280E, PHE365D, PHE365E, PHE374D, PHE374E, PRO276D, PRO276E, PRO281D, PRO281E, PRO373D, PRO373E, SER247D, SER247E, SER252D, SER252E, SER253D, SER253E, SER284D, SER295D, SER295E, THR254D, THR254E, THR274D, THR367D, THR367E, THR376D, THR376E, TRP277D, TRP277E, TYR286D, TYR286E, VAL204E, VAL206D, VAL282D, VAL282E, VAL375D, VAL375E