1RHM

crystal structure of the complex of caspase-3 with a nicotinic acid aldehyde inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 160
  • Norm. En. per Res.: -5.212
• Hub Node: A(3)

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	-168.9554	-22.0046	-642.494	-833.454	162	47	14	23855	2	37	29
A-C	0.0	-28.9472	-53.6266	-82.5738	35	3	0	2421	1	24	12
A-D	-30.8519	11.7859	-77.8816	-96.9476	33	7	2	2812	0	9	10
B-C	-30.2713	19.3619	-76.1373	-87.0467	36	8	2	2799	0	9	10
B-D	-74.7517	-92.1546	-368.286	-535.1922	109	14	7	14785	5	40	25
C-D	-179.8704	-12.3881	-641.654	-833.9126	160	28	14	23562	2	38	28

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, CB7.27594-4.97275, 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, ILE168A, 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, 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: ARG266A, ARG269A, ARG271A, ARG766C, ARG769C, ARG771C, ASN263A, ASP268A, ASP291A, ASP768C, ASP791C, CYS270A, CYS292A, CYS770C, CYS792C, GLU289A, GLU295A, GLU789C, GLU795C, GLY267A, GLY275A, GLY293A, GLY767C, GLY775C, GLY793C, ILE294A, ILE794C, LEU290A, LEU790C, LYS259A, LYS278A, LYS759C, LYS778C, THR274A, THR774C
• A-D: ALA825D, ARG266A, ARG286A, ARG872D, ARG875D, ASN151A, ASN263A, ASP150A, ASP268A, ASP291A, CYS292A, GLU289A, GLU295A, GLU824D, GLY293A, GLY836D, HIS868D, ILE294A, ILE821D, LEU290A, LEU864D, LYS259A, LYS820D, MET893D, PRO822D, PRO835D, SER152A, THR871D, TYR153A, TYR837D, TYR860D, VAL823D, VAL890D
• B-C: ALA325B, ALA334B, ARG372B, ARG375B, ARG766C, ARG786C, ASN374B, ASN651C, ASN763C, ASP650C, ASP791C, CYS792C, GLU324B, GLU789C, GLU795C, GLY336B, GLY793C, HIS368B, ILE321B, ILE386B, ILE794C, LEU364B, LEU790C, LYS320B, LYS363B, LYS759C, MET393B, PRO322B, PRO335B, SER652C, THR371B, TYR337B, TYR360B, TYR653C, VAL323B, VAL390B
• B-D: ALA325B, ALA334B, ALA378B, ALA382B, ALA825D, ALA834D, ALA878D, ALA882D, ARG372B, ARG375B, ARG872D, ARG875D, ASN374B, ASN874D, ASP326B, ASP826D, CYS388B, CYS888D, GLN385B, GLN885D, GLU324B, GLU365B, GLU379B, GLU381B, GLU397B, GLU824D, GLU865D, GLU879D, GLU881D, GLU897D, GLY336B, HIS368B, HIS381B, HIS868D, HIS881D, ILE321B, ILE369B, ILE386B, ILE389B, ILE821D, ILE869D, ILE886D, ILE889D, LEU328B, LEU364B, LEU370B, LEU394B, LEU398B, LEU828D, LEU864D, LEU870D, LEU894D, LEU898D, LYS320B, LYS376B, LYS383B, LYS384B, LYS396B, LYS820D, LYS876D, LYS883D, LYS884D, LYS896D, MET367B, MET393B, MET867D, MET893D, PHE327B, PHE366B, PHE380B, PHE827D, PHE866D, PHE880D, PRO322B, PRO335B, PRO387B, PRO822D, PRO835D, PRO887D, SER381B, SER392B, SER881D, SER892D, THR333B, THR371B, THR379B, THR395B, THR833D, THR871D, THR879D, THR895D, TRP348B, TRP848D, TYR329B, TYR331B, TYR337B, TYR399B, TYR829D, TYR831D, TYR837D, TYR899D, VAL323B, VAL373B, VAL377B, VAL390B, VAL823D, VAL873D, VAL877D, VAL890D
• C-D: ALA686C, ALA687C, ALA784C, ALA825D, ALA830D, ALA834D, ALA855D, ALA861D, ALA881D, ALA882D, ARG679C, ARG690C, ARG766C, ARG769C, ARG771C, ARG786C, ARG841D, ASN651C, ASN669C, ASN670C, ASN688C, ASN695C, ASN763C, ASN842D, ASP650C, ASP656C, ASP683C, ASP685C, ASP768C, ASP791C, ASP826D, ASP845D, ASP862D, CYS732C, CYS770C, CYS785C, CYS792C, CYS854D, CYS888D, GLN783C, GLN851D, GLN859D, GLN885D, GLU691C, GLU739C, GLU740C, GLU789C, GLU824D, GLU865D, GLU881D, GLU897D, GLY681C, GLY738C, GLY741C, GLY767C, GLY775C, GLY787C, GLY793C, GLY836D, GLY846D, HIS737C, HIS881D, ILE667C, ILE742C, ILE743C, ILE761C, ILE781C, ILE782C, ILE794C, ILE821D, ILE850D, ILE869D, ILE886D, ILE889D, LEU689C, LEU696C, LEU734C, LEU735C, LEU758C, LEU773C, LEU779C, LEU790C, LEU828D, LEU853D, LEU857D, LEU870D, LEU894D, LEU898D, LYS654C, LYS671C, LYS697C, LYS759C, LYS776C, LYS778C, LYS820D, LYS844D, LYS858D, LYS883D, LYS884D, LYS896D, MET655C, MET662C, MET676C, MET856D, MET867D, MET893D, PHE673C, PHE693C, PHE730C, PHE764C, PHE765C, PHE780C, PHE827D, PHE849D, PHE866D, PHE881D, PHE900D, PRO777C, PRO822D, PRO835D, PRO887D, SER652C, SER678C, SER680C, SER728C, SER729C, SER736C, SER832D, SER839D, SER843D, SER847D, SER852D, SER881D, SER892D, THR677C, THR682C, THR692C, THR762C, THR774C, THR788C, THR833D, THR881D, THR895D, TRP840D, TRP848D, TYR653C, TYR698C, TYR829D, TYR831D, TYR837D, TYR838D, TYR860D, TYR899D, TYR901D, VAL684C, VAL731C, VAL733C, VAL823D, VAL873D, VAL890D