1RHQ

crystal structure of the complex of caspase-3 with a bromomethoxyphenyl inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 157
  • Norm. En. per Res.: -4.8977
• 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	-148.7825	1.3521	-632.805	-780.2354	160	53	11	23722	1	37	27
A-D	0.0	-15.5647	-35.5561	-51.1208	38	0	0	1710	0	30	11
A-E	-27.3117	13.7149	-66.6571	-80.254	34	13	2	2802	0	10	10
B-D	-27.6671	13.7512	-57.4211	-71.337	34	13	2	2796	0	11	10
B-E	-42.3421	-89.8381	-330.447	-462.6271	110	28	7	14267	8	40	26
D-E	-141.0333	1.3514	-629.264	-768.946	157	54	11	23683	1	37	27

Interface residues

• A-B: ALA186A, ALA187A, ALA284A, ALA325B, ALA330B, ALA334B, ALA355B, ALA361B, ALA381B, ALA382B, ARG179A, ARG190A, ARG266A, ARG269A, ARG286A, ARG341B, ASN151A, ASN170A, ASN188A, ASN195A, ASN263A, ASN342B, ASP150A, ASP150A5, ASP156A, ASP183A, ASP185A, ASP268A, ASP291A, ASP326B, ASP345B, ASP362B, CB7.55234-5.09106, CB8.8544317.38525, CYS165A, CYS232A, CYS270A, CYS285A, CYS292A, CYS354B, CYS388B, GLN283A, GLN351B, GLN359B, GLN385B, GLU191A, GLU239A, GLU240A, GLU289A, GLU324B, GLU365B, GLU381B, GLU397B, GLY163A, GLY181A, GLY238A, GLY241A, GLY267A, GLY275A, GLY287A, GLY293A, GLY336B, GLY346B, HIS237A, HIS381B, ILE167A, ILE242A, ILE243A, ILE261A, ILE281A, ILE282A, ILE294A, ILE321B, ILE350B, 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, TYR399B, TYR401B, VAL184A, VAL231A, VAL233A, VAL323B, VAL373B, VAL390B
• A-D: ARG266A, ARG266D, ARG269A, ARG269D, ARG271A, ARG271D, ASP268A, ASP268D, ASP291A, ASP291D, CYS270A, CYS270D, CYS292A, CYS292D, GLU289A, GLU289D, GLU295A, GLU295D, GLY267A, GLY267D, GLY275A, GLY275D, GLY293A, GLY293D, ILE294A, ILE294D, LEU273A, LEU273D, LEU290A, LEU290D, LYS259A, LYS259D, LYS278A, LYS278D, PHE265A, PHE265D, THR274A, THR274D
• A-E: ALA325E, ALA334E, ARG266A, ARG286A, ARG372E, ARG375E, ASN151A, ASN263A, ASP150A, ASP268A, ASP291A, CYS292A, GLU289A, GLU295A, GLU324E, GLY293A, GLY336E, HIS368E, ILE294A, ILE321E, LEU290A, LEU364E, LYS259A, LYS320E, MET393E, PRO322E, PRO335E, SER152A, THR371E, TYR153A, TYR337E, TYR360E, VAL323E, VAL390E
• B-D: ALA325B, ALA334B, ARG266D, ARG286D, ARG372B, ARG375B, ASN151D, ASN263D, ASP150D, ASP291D, CYS292D, GLU289D, GLU295D, GLU324B, GLY293D, GLY336B, HIS368B, ILE294D, ILE321B, ILE386B, LEU290D, LEU364B, LYS259D, LYS320B, MET393B, PRO322B, PRO335B, SER152D, THR371B, TYR153D, TYR337B, TYR360B, VAL323B, VAL390B
• B-E: ALA325B, ALA325E, ALA330B, ALA330E, ALA334B, ALA334E, ALA378B, ALA378E, ALA382B, ALA382E, ARG372B, ARG372E, ARG375B, ARG375E, ASN374B, ASN374E, ASP326B, ASP326E, CYS388B, CYS388E, GLN385B, GLN385E, GLU324B, GLU324E, GLU365B, GLU365E, GLU379B, GLU379E, GLU381B, GLU381E, GLU397B, GLU397E, HIS368B, HIS368E, HIS381B, HIS381E, ILE321B, ILE321E, ILE369B, ILE369E, ILE386B, ILE386E, ILE389B, ILE389E, LEU328B, LEU328E, LEU364B, LEU364E, LEU370B, LEU370E, LEU394B, LEU394E, LEU398B, LEU398E, LYS320B, LYS320E, LYS376B, LYS376E, LYS383B, LYS383E, LYS384B, LYS384E, LYS396B, LYS396E, MET367B, MET367E, MET393B, MET393E, PHE327B, PHE327E, PHE366B, PHE366E, PHE380B, PHE380E, PRO322B, PRO322E, PRO335B, PRO335E, PRO387B, PRO387E, SER381B, SER381E, SER392B, SER392E, THR333B, THR333E, THR371B, THR371E, THR379B, THR379E, THR395B, THR395E, TRP348B, TRP348E, TYR329B, TYR329E, TYR331B, TYR331E, TYR337B, TYR337E, TYR399B, TYR399E, VAL323B, VAL323E, VAL373B, VAL373E, VAL377B, VAL377E, VAL390B, VAL390E
• D-E: ALA186D, ALA187D, ALA284D, ALA325E, ALA330E, ALA334E, ALA355E, ALA361E, ALA381E, ALA382E, ARG179D, ARG190D, ARG266D, ARG269D, ARG286D, ARG341E, ASN151D, ASN170D, ASN188D, ASN195D, ASN263D, ASN342E, ASP150D, ASP156D, ASP183D, ASP185D, ASP268D, ASP291D, ASP326E, ASP345E, ASP362E, CYS165D, CYS232D, CYS270D, CYS285D, CYS292D, CYS354E, CYS388E, GLN283D, GLN351E, GLN359E, GLN385E, GLU191D, GLU239D, GLU240D, GLU289D, GLU324E, GLU365E, GLU381E, GLU397E, GLY163D, GLY181D, GLY238D, GLY241D, GLY267D, GLY275D, GLY287D, GLY293D, GLY336E, GLY346E, HIS237D, HIS381E, ILE167D, ILE242D, ILE243D, ILE261D, ILE281D, ILE282D, ILE294D, ILE321E, ILE350E, ILE386E, ILE389E, LEU189D, LEU196D, LEU234D, LEU235D, LEU258D, LEU273D, LEU279D, LEU290D, LEU328E, LEU353E, LEU357E, LEU370E, LEU394E, LEU398E, LYS154D, LYS171D, LYS197D, LYS259D, LYS276D, LYS278D, LYS320E, LYS344E, LYS358E, LYS383E, LYS384E, LYS396E, MET155D, MET162D, MET356E, MET367E, MET393E, PHE173D, PHE193D, PHE230D, PHE264D, PHE265D, PHE280D, PHE327E, PHE349E, PHE366E, PHE381E, PHE400E, PRO277D, PRO322E, PRO335E, PRO387E, SER152D, SER178D, SER180D, SER228D, SER229D, SER236D, SER332E, SER339E, SER343E, SER347E, SER352E, SER381E, SER392E, THR177D, THR182D, THR192D, THR262D, THR274D, THR288D, THR333E, THR381E, THR395E, TRP340E, TRP348E, TYR153D, TYR198D, TYR329E, TYR331E, TYR337E, TYR338E, TYR399E, TYR401E, VAL184D, VAL231D, VAL233D, VAL323E, VAL373E, VAL390E