1RHK

crystal structure of the complex of caspase-3 with a phenyl-propyl- ketone inhibitor

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 22
  • Norm. En. per Res.: -6.7584
• 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	-176.4337	-22.7273	-660.161	-859.3219	163	31	13	23873	1	38	28
A-C	0.0	-2.142	-6.2721	-8.4141	17	0	0	402	0	4	4
B-C	-46.1611	-22.224	-80.3002	-148.6853	22	7	1	2685	2	9	7

Interface residues

• A-B: ALA186A, ALA187A, ALA284A, ALA325B, ALA330B, ALA334B, ALA355B, ALA361B, ALA381B, ALA382B, ARG179A, ARG190A, ARG266A, ARG269A, ARG271A, ARG286A, ARG341B, ASN151A, ASN169A, ASN170A, ASN188A, ASN195A, ASN263A, ASN342B, ASP150A, ASP150A5, ASP156A, ASP183A, ASP185A, ASP268A, ASP291A, ASP326B, ASP345B, ASP362B, ASP381B, CB7.51754-23.08309, CYS232A, CYS270A, CYS285A, CYS292A, CYS354B, CYS388B, GLN283A, GLN351B, GLN359B, GLN385B, GLU191A, GLU239A, GLU240A, GLU289A, GLU295A, GLU324B, GLU365B, GLU381B, GLU397B, GLY181A, GLY238A, GLY241A, GLY267A, GLY275A, GLY287A, GLY293A, GLY336B, GLY346B, HIS237A, HIS381B, ILE167A, ILE242A, ILE243A, ILE261A, ILE281A, ILE282A, ILE294A, ILE321B, ILE350B, ILE369B, ILE386B, ILE389B, LEU189A, LEU196A, LEU234A, LEU235A, LEU258A, LEU273A, LEU279A, LEU290A, LEU328B, LEU353B, LEU357B, LEU370B, LEU394B, LEU398B, LYS154A, LYS171A, LYS197A, LYS259A, LYS276A, LYS278A, LYS320B, LYS344B, LYS358B, LYS383B, LYS384B, LYS396B, MET155A, MET162A, MET356B, MET367B, MET393B, PHE173A, PHE193A, PHE230A, PHE264A, PHE265A, PHE280A, PHE327B, PHE349B, PHE366B, PHE381B, PHE400B, PRO277A, PRO322B, PRO335B, PRO387B, SER152A, SER178A, SER180A, SER228A, SER229A, SER236A, SER332B, SER339B, SER343B, SER347B, SER352B, SER381B, SER392B, THR177A, THR182A, THR192A, THR262A, THR274A, THR288A, THR333B, THR381B, THR395B, TRP340B, TRP348B, TYR153A, TYR198A, TYR329B, TYR331B, TYR337B, TYR338B, TYR360B, TYR399B, TYR401B, VAL184A, VAL231A, VAL233A, VAL323B, VAL373B, VAL390B
• A-C: ALA284A, ARG179A, CYS285A, GLN283A, GLU289A, GLU503C, GLY181A, GLY238A, GLY287A, HIS237A, LEU290A, SER178A, SER180A, SER236A, THR177A, THR288A, VAL504C
• B-C: ALA382B, ARG341B, ASN342B, ASP345B, ASP502C, GLN385B, GLU381B, GLU503C, GLY346B, HIS381B, LYS344B, LYS383B, PHE380B, PHE381B, SER339B, SER343B, SER347B, SER381B, TRP340B, TRP348B, TYR338B, VAL504C